0s autopkgtest [19:03:23]: starting date and time: 2024-11-14 19:03:23+0000 0s autopkgtest [19:03:23]: git checkout: 6f3be7a8 Fix armhf LXD image generation for plucky 0s autopkgtest [19:03:23]: host juju-7f2275-prod-proposed-migration-environment-9; command line: /home/ubuntu/autopkgtest/runner/autopkgtest --output-dir /tmp/autopkgtest-work.cumue6oh/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:numpy --apt-upgrade pycifrw --timeout-short=300 --timeout-copy=20000 --timeout-build=20000 --env=ADT_TEST_TRIGGERS=numpy/1:1.26.4+ds-11ubuntu1 -- lxd -r lxd-armhf-10.145.243.184 lxd-armhf-10.145.243.184:autopkgtest/ubuntu/plucky/armhf 51s autopkgtest [19:04:14]: testbed dpkg architecture: armhf 53s autopkgtest [19:04:16]: testbed apt version: 2.9.8 53s autopkgtest [19:04:16]: @@@@@@@@@@@@@@@@@@@@ test bed setup 61s Get:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease [73.9 kB] 61s Get:2 http://ftpmaster.internal/ubuntu plucky-proposed/universe Sources [933 kB] 61s Get:3 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse Sources [14.0 kB] 61s Get:4 http://ftpmaster.internal/ubuntu plucky-proposed/restricted Sources [7016 B] 61s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main Sources [103 kB] 61s Get:6 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf Packages [105 kB] 61s Get:7 http://ftpmaster.internal/ubuntu plucky-proposed/universe armhf Packages [663 kB] 61s Get:8 http://ftpmaster.internal/ubuntu plucky-proposed/multiverse armhf Packages [3564 B] 62s Fetched 1903 kB in 1s (2284 kB/s) 62s Reading package lists... 79s tee: /proc/self/fd/2: Permission denied 101s Hit:1 http://ftpmaster.internal/ubuntu plucky-proposed InRelease 101s Hit:2 http://ftpmaster.internal/ubuntu plucky InRelease 101s Hit:3 http://ftpmaster.internal/ubuntu plucky-updates InRelease 101s Hit:4 http://ftpmaster.internal/ubuntu plucky-security InRelease 103s Reading package lists... 103s Reading package lists... 103s Building dependency tree... 103s Reading state information... 104s Calculating upgrade... 104s The following packages will be upgraded: 104s libcap-ng0 pastebinit python3-systemd 104s 3 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 104s Need to get 72.8 kB of archives. 104s After this operation, 89.1 kB of additional disk space will be used. 104s Get:1 http://ftpmaster.internal/ubuntu plucky/main armhf libcap-ng0 armhf 0.8.5-3build1 [13.8 kB] 104s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf pastebinit all 1.7.1-1 [14.9 kB] 104s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf python3-systemd armhf 235-1build5 [44.0 kB] 105s Fetched 72.8 kB in 0s (213 kB/s) 105s (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 ... 59560 files and directories currently installed.) 105s Preparing to unpack .../libcap-ng0_0.8.5-3build1_armhf.deb ... 105s Unpacking libcap-ng0:armhf (0.8.5-3build1) over (0.8.5-1) ... 105s Setting up libcap-ng0:armhf (0.8.5-3build1) ... 105s (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 ... 59560 files and directories currently installed.) 105s Preparing to unpack .../pastebinit_1.7.1-1_all.deb ... 105s Unpacking pastebinit (1.7.1-1) over (1.7.0-1) ... 105s Preparing to unpack .../python3-systemd_235-1build5_armhf.deb ... 105s Unpacking python3-systemd (235-1build5) over (235-1build4) ... 105s Setting up pastebinit (1.7.1-1) ... 105s Setting up python3-systemd (235-1build5) ... 106s Processing triggers for man-db (2.12.1-3) ... 106s Processing triggers for libc-bin (2.40-1ubuntu3) ... 107s Reading package lists... 107s Building dependency tree... 107s Reading state information... 108s 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. 110s autopkgtest [19:05:13]: rebooting testbed after setup commands that affected boot 178s autopkgtest [19:06:21]: 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 205s autopkgtest [19:06:48]: @@@@@@@@@@@@@@@@@@@@ apt-source pycifrw 215s Get:1 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (dsc) [2151 B] 215s Get:2 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (tar) [2856 kB] 215s Get:3 http://ftpmaster.internal/ubuntu plucky/universe pycifrw 4.4.6-3 (diff) [16.7 kB] 215s gpgv: Signature made Fri Jun 21 06:09:02 2024 UTC 215s gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 215s gpgv: issuer "merkys@debian.org" 215s gpgv: Can't check signature: No public key 215s dpkg-source: warning: cannot verify inline signature for ./pycifrw_4.4.6-3.dsc: no acceptable signature found 215s autopkgtest [19:06:58]: testing package pycifrw version 4.4.6-3 217s autopkgtest [19:07:00]: build not needed 222s autopkgtest [19:07:05]: test command1: preparing testbed 231s Reading package lists... 232s Building dependency tree... 232s Reading state information... 232s Starting pkgProblemResolver with broken count: 0 232s Starting 2 pkgProblemResolver with broken count: 0 232s Done 233s The following additional packages will be installed: 233s libblas3 libgfortran5 liblapack3 python3-numpy python3-ply python3-pycifrw 233s Suggested packages: 233s gcc gfortran python-numpy-doc python3-dev python3-pytest python-ply-doc 233s The following NEW packages will be installed: 233s autopkgtest-satdep libblas3 libgfortran5 liblapack3 python3-numpy 233s python3-ply python3-pycifrw 233s 0 upgraded, 7 newly installed, 0 to remove and 0 not upgraded. 233s Need to get 6664 kB/6664 kB of archives. 233s After this operation, 28.7 MB of additional disk space will be used. 233s Get:1 /tmp/autopkgtest.wa25b8/1-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [708 B] 233s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf libblas3 armhf 3.12.0-3build2 [126 kB] 234s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf libgfortran5 armhf 14.2.0-8ubuntu1 [311 kB] 234s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf liblapack3 armhf 3.12.0-3build2 [2086 kB] 234s Get:5 http://ftpmaster.internal/ubuntu plucky-proposed/main armhf python3-numpy armhf 1:1.26.4+ds-11ubuntu1 [3975 kB] 234s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf python3-ply all 3.11-7 [45.4 kB] 234s Get:7 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pycifrw armhf 4.4.6-3 [121 kB] 234s Fetched 6664 kB in 1s (6922 kB/s) 234s Selecting previously unselected package libblas3:armhf. 234s (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 ... 59565 files and directories currently installed.) 234s Preparing to unpack .../0-libblas3_3.12.0-3build2_armhf.deb ... 234s Unpacking libblas3:armhf (3.12.0-3build2) ... 234s Selecting previously unselected package libgfortran5:armhf. 234s Preparing to unpack .../1-libgfortran5_14.2.0-8ubuntu1_armhf.deb ... 234s Unpacking libgfortran5:armhf (14.2.0-8ubuntu1) ... 235s Selecting previously unselected package liblapack3:armhf. 235s Preparing to unpack .../2-liblapack3_3.12.0-3build2_armhf.deb ... 235s Unpacking liblapack3:armhf (3.12.0-3build2) ... 235s Selecting previously unselected package python3-numpy. 235s Preparing to unpack .../3-python3-numpy_1%3a1.26.4+ds-11ubuntu1_armhf.deb ... 235s Unpacking python3-numpy (1:1.26.4+ds-11ubuntu1) ... 235s Selecting previously unselected package python3-ply. 235s Preparing to unpack .../4-python3-ply_3.11-7_all.deb ... 235s Unpacking python3-ply (3.11-7) ... 235s Selecting previously unselected package python3-pycifrw. 235s Preparing to unpack .../5-python3-pycifrw_4.4.6-3_armhf.deb ... 235s Unpacking python3-pycifrw (4.4.6-3) ... 235s Selecting previously unselected package autopkgtest-satdep. 235s Preparing to unpack .../6-1-autopkgtest-satdep.deb ... 235s Unpacking autopkgtest-satdep (0) ... 235s Setting up python3-ply (3.11-7) ... 235s Setting up libblas3:armhf (3.12.0-3build2) ... 235s 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 235s Setting up libgfortran5:armhf (14.2.0-8ubuntu1) ... 235s Setting up liblapack3:armhf (3.12.0-3build2) ... 235s 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 235s Setting up python3-numpy (1:1.26.4+ds-11ubuntu1) ... 237s Setting up python3-pycifrw (4.4.6-3) ... 237s Setting up autopkgtest-satdep (0) ... 237s Processing triggers for man-db (2.12.1-3) ... 238s Processing triggers for libc-bin (2.40-1ubuntu3) ... 249s (Reading database ... 60530 files and directories currently installed.) 249s Removing autopkgtest-satdep (0) ... 258s autopkgtest [19:07:41]: test command1: cp dictionaries/ddl.dic tests/ && python3 TestPyCIFRW.py 258s autopkgtest [19:07:41]: test command1: [----------------------- 260s .........................../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/round_trip_test.cif' mode='w' encoding='UTF-8'> 260s if method() is not None: 260s ResourceWarning: Enable tracemalloc to get the object allocation traceback 267s .......................No folding in input string... 267s Converted 267s 12345 267s 678910 267s 267s to abc>\ 267s abc> 267s abc>12345 267s abc>678910 267s abc> 267s abc> 267s Found line folded string for prefixing... 267s Found prefix CIF> 267s "\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" 267s Found prefix abc> 267s Removed indent: '12345\n678910\n\n' 267s No folding in input string... 267s Found prefix cif>< 267s Before indenting: '12345\n678910\n\n' 267s After indenting: 'cif><\\\ncif><12345\ncif><678910\ncif><\ncif><' 267s After unindent: '12345\n678910\n\n' 267s numpy data: array(1) 267s 267s loop_ 267s _item_name_1 267s _item_name#2 267s _item_%$#3 267s _address 267s _address2 267s 1 'hello' 15.462 '1 high street' 'Ecuador' 267s 2 'good_bye' -99.34 '2 high street' 'Bolivia' 267s 3 'a space' 10804 '3 high street' 'Colombia' 267s 4 '# 4' 0.0001 '4 high st' 'Mehico' 267s _non_loop_item 'Non loop string item' 267s _number_item 15.65 267s _planet 'Saturn' 267s _satellite 'Titan' 267s _rings 'True' 267s Before: 267s 267s 267s loop_ 267s _item_name_1 267s _item_name#2 267s _item_%$#3 267s 1 'hello' 15.462 267s 2 'good_bye' -99.34 267s 3 'a space' 10804 267s 4 '# 4' 0.0001 267s _non_loop_item 'Non loop string item' 267s _number_item 15.65 267s _planet 'Saturn' 267s _satellite 'Titan' 267s _rings 'True' 267s After: 267s 267s 267s loop_ 267s _item_name_1 267s _item_%$#3 267s 1 15.462 267s 2 -99.34 267s 3 10804 267s 4 0.0001 267s _non_loop_item 'Non loop string item' 267s _number_item 15.65 267s _planet 'Saturn' 267s _satellite 'Titan' 267s _rings 'True' 267s cf.standard is None 267s ['testa', 'testb', 'testc', 'testd'] 267s Writing testa, 267s Writing testb, 267s Writing testc, 267s Writing testd, 267s All blocks output. 267s Fail value check, match only 0-6 in string 'eca234\x0c\x0baqkadlf' 267s Fail value check, match only 0-30 in string 'so far, ok, but now we have a \x80' 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s Not matched: [] 267s Validating block global, scope Datablock 267s Not matched: ['_this_item_not_dictionary', '_atom_type_not_in_dictionary_people'] 267s Validating block ii, scope Datablock 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s cif_core.dic2.3.1 is a DDL1 dictionary 267s WARNING: ValidCifFile will be removed in the next release. 267s DDL_DIC3.11.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s ['_units.code'] 267s COM_VAL1.4.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s [] 267s Loopable cats:[] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{} 267s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 267s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 267s Doing full dictionary initialisation 267s Target id: _dictionary_valid.application 267s Target id: _import.get 267s Found explicit loop category alias: i for import 267s DDL_DIC3.11.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s ['_units.code'] 267s COM_VAL1.4.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s [] 267s Loopable cats:[] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{} 267s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 267s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 267s Doing full dictionary initialisation 267s Target id: _dictionary_valid.application 267s Target id: _import.get 267s Found explicit loop category alias: i for import 267s {'_enumeration_set.state': [('validate_looping_ddlm', {'result': False, 'bad_items': ['_description.common']}), ('validate_loop_key_ddlm', {'result': True}), ('validate_loop_membership', {'result': True})]} 267s DDL_DIC3.11.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s ['_units.code'] 267s COM_VAL1.4.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s [] 267s Loopable cats:[] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{} 267s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 267s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 267s Doing full dictionary initialisation 267s Target id: _dictionary_valid.application 267s Target id: _import.get 267s Found explicit loop category alias: i for import 267s DDL_DIC3.11.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s ['_units.code'] 267s COM_VAL1.4.05 is a DDLm dictionary 267s Import mode All applied to following frames 267s [] 267s Loopable cats:[] 267s Expansion list:{} 267s Expansion cat/obj values: {} 267s Keys for categories{} 269s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries... 269s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 269s Doing full dictionary initialisation 269s Target id: _dictionary_valid.application 269s Target id: _import.get 269s Found explicit loop category alias: i for import 269s DDL_DIC3.11.05 is a DDLm dictionary 269s Import mode All applied to following frames 269s ['_units.code'] 269s COM_VAL1.4.05 is a DDLm dictionary 269s Import mode All applied to following frames 269s [] 269s Loopable cats:[] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{} 269s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 269s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 269s Doing full dictionary initialisation 269s Target id: _dictionary_valid.application 269s Target id: _import.get 269s Found explicit loop category alias: i for import 269s DDL_DIC3.11.05 is a DDLm dictionary 269s Import mode All applied to following frames 269s ['_units.code'] 269s COM_VAL1.4.05 is a DDLm dictionary 269s Import mode All applied to following frames 269s [] 269s Loopable cats:[] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{} 269s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 269s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 269s Expansion list:{} 269s Expansion cat/obj values: {} 269s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 269s Doing full dictionary initialisation 269s Target id: _dictionary_valid.application 269s Target id: _import.get 269s Found explicit loop category alias: i for import 269s CIF_CORE3.0.06 is a DDLm dictionary 269s Import mode All applied to following frames 270s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 270s TEMPL_ATTR1.4.08 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 270s COM_VAL1.4.05 is a DDLm dictionary 270s Import mode All applied to following frames 270s [] 270s Loopable cats:[] 270s Expansion list:{} 270s Expansion cat/obj values: {} 270s Keys for categories{} 270s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 270s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 270s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 270s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 271s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 271s CIF_CORE3.0.06 is a DDLm dictionary 271s Import mode contents applied to following frames 271s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 271s Importing following frames in mode contents 272s [('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.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_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', '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'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_model_site.symop', [{'save': 'site_symmetry', '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_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'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'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', '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_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', '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'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.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'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', '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_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', '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'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'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_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', '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_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])]. 272s TEMPL_ATTR1.4.08 is a DDLm dictionary 272s Import mode contents applied to following frames 272s [] 272s Importing following frames in mode contents 272s [] 272s Loopable cats:[] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{} 272s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 272s COM_VAL1.4.05 is a DDLm dictionary 272s Import mode contents applied to following frames 272s [] 272s Importing following frames in mode contents 272s [] 272s Loopable cats:[] 272s Expansion list:{} 272s Expansion cat/obj values: {} 272s Keys for categories{} 272s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 272s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 272s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 272s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 274s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 274s CIF_CORE3.0.06 is a DDLm dictionary 274s Import mode All applied to following frames 274s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 274s TEMPL_ATTR1.4.08 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 274s COM_VAL1.4.05 is a DDLm dictionary 274s Import mode All applied to following frames 274s [] 274s Loopable cats:[] 274s Expansion list:{} 274s Expansion cat/obj values: {} 274s Keys for categories{} 274s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 274s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 274s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 275s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 275s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 275s CIF_CORE3.0.06 is a DDLm dictionary 275s Import mode contents applied to following frames 275s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 275s Importing following frames in mode contents 276s [('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.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_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', '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'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_model_site.symop', [{'save': 'site_symmetry', '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_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'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'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', '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_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', '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'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.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'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', '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_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', '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'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'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_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', '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_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])] 276s TEMPL_ATTR1.4.08 is a DDLm dictionary 276s Import mode contents applied to following frames 276s [] 276s Importing following frames in mode contents 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 276s COM_VAL1.4.05 is a DDLm dictionary 276s Import mode contents applied to following frames 276s [] 276s Importing following frames in mode contents 276s [] 276s Loopable cats:[] 276s Expansion list:{} 276s Expansion cat/obj values: {} 276s Keys for categories{} 276s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 276s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 276s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 276s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 277s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 277s CIF_MER2.4 is a DDLm dictionary 277s Import mode Full applied to following frames 277s ['pd_group'] 277s Importing following frames in mode Full 277s [('pd_group', [{'file': 'cif_core_ddlm.dic', 'save': 'CIF_CORE', 'mode': 'Full'}])] 277s CIF_CORE3.0.06 is a DDLm dictionary 277s Import mode Full applied to following frames 277s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 277s Importing following frames in mode Full 279s [('_reflns.limit_h_max', []), ('_atom_sites_cartn_transform.mat_32', []), ('_atom_site_aniso.b_22', []), ('_geom_torsion.atom_site_label_3', []), ('_cell.length_a_su', []), ('_atom_sites_fract_transform.mat_11', []), ('_diffrn_orient_matrix.ub_31', []), ('_geom_bond.atom_site_label_1', []), ('_atom_site_aniso.u_12', []), ('_atom_site_aniso.b_12', []), ('_atom_site.fract_x_su', []), ('_diffrn_reflns.limit_k_min', []), ('_atom_site.label_component_2', []), ('_refln.index_k', []), ('_atom_site.fract_y_su', []), ('_atom_site_aniso.b_23', []), ('_diffrn_reflns_transf_matrix.23', []), ('_diffrn_orient_refln.angle_psi', []), ('_atom_site_aniso.b_23_su', []), ('_atom_sites_cartn_transform.mat_33', []), ('_diffrn_refln.angle_omega', []), ('_display_colour.hue', []), ('_diffrn_refln.index_h', []), ('_atom_site.label_component_3', []), ('_diffrn_standard_refln.index_k', []), ('_cell.length_c', []), ('_exptl_crystal_face.diffr_chi', []), ('_geom_angle.atom_site_label_3', []), ('_atom_sites_fract_transform.mat_33', []), ('_atom_type_scat.cromer_mann_b1', []), ('_atom_type_scat.cromer_mann_a1', []), ('_atom_site.label_component_4', []), ('_geom_bond.site_symmetry_2', []), ('_diffrn_orient_matrix.ub_12', []), ('_geom_torsion.site_symmetry_1', []), ('_model_site.symop', []), ('_atom_type_scat.hi_ang_fox_c0', []), ('_diffrn_orient_refln.angle_chi', []), ('_atom_type_scat.dispersion_imag_cu', []), ('_diffrn_reflns_transf_matrix.21', []), ('_space_group.name_schoenflies', []), ('_cell.angle_alpha', []), ('_diffrn_refln.angle_chi', []), ('_atom_type_scat.cromer_mann_a2', []), ('_diffrn_orient_refln.index_k', []), ('_reflns.limit_k_max', []), ('_reflns.limit_l_min', []), ('_geom_bond.site_symmetry_1', []), ('_atom_site_aniso.u_33_su', []), ('_diffrn_reflns_transf_matrix.12', []), ('_diffrn_orient_refln.angle_omega', []), ('_atom_site.cartn_y', []), ('_diffrn_reflns.limit_l_max', []), ('_atom_site.cartn_z_su', []), ('_cell.angle_alpha_su', []), ('_atom_type_scat.dispersion_real_mo', []), ('_diffrn_reflns.limit_h_min', []), ('_cell.length_a', []), ('_cell.angle_gamma_su', []), ('_atom_sites_fract_transform.vec_3', []), ('_atom_type.electron_count', []), ('_atom_type_scat.cromer_mann_a3', []), ('_diffrn_reflns_transf_matrix.11', []), ('_diffrn_standard_refln.index_h', []), ('_atom_sites_fract_transform.mat_31', []), ('_atom_site_aniso.b_12_su', []), ('_atom_site_aniso.u_12_su', []), ('_diffrn_refln.angle_kappa', []), ('_atom_sites_cartn_transform.mat_13', []), ('_diffrn_source.target', []), ('_geom_contact.site_symmetry_1', []), ('_atom_site_aniso.b_33_su', []), ('_diffrn_orient_refln.angle_phi', []), ('_atom_site_aniso.u_22', []), ('_atom_site_aniso.u_13', []), ('_atom_type_scat.hi_ang_fox_c3', []), ('_atom_type.display_colour', []), ('_diffrn_orient_matrix.ub_23', []), ('_diffrn_standard_refln.index_l', []), ('_diffrn_refln.counts_net', []), ('_atom_type_scat.hi_ang_fox_c2', []), ('_atom_site_aniso.u_23', []), ('_refln.index_l', []), ('_diffrn_refln.angle_phi', []), ('_refln.index_h', []), ('_model_site.display_colour', []), ('_diffrn_refln.counts_bg_2', []), ('_diffrn_refln.counts_peak', []), ('_atom_site_aniso.u_22_su', []), ('_atom_site_aniso.b_13', []), ('_atom_sites_cartn_transform.mat_21', []), ('_atom_site.label_component_1', []), ('_geom_angle.atom_site_label_1', []), ('_atom_sites_fract_transform.mat_12', []), ('_atom_site_aniso.u_13_su', []), ('_cell.length_c_su', []), ('_atom_site.fract_z_su', []), ('_atom_site.fract_z', []), ('_atom_site_aniso.u_11_su', []), ('_exptl_crystal_face.index_h', []), ('_geom_hbond.site_symmetry_d', []), ('_geom_torsion.site_symmetry_2', []), ('_cell.length_b', []), ('_atom_site.label', []), ('_atom_site_aniso.u_23_su', []), ('_geom_angle.site_symmetry_1', []), ('_atom_type_scat.cromer_mann_b4', []), ('_display_colour.green', []), ('_geom_hbond.atom_site_label_h', []), ('_diffrn_refln.index_l', []), ('_geom_torsion.atom_site_label_1', []), ('_exptl_crystal_appearance.hue', []), ('_geom_torsion.atom_site_label_4', []), ('_atom_site_aniso.b_11', []), ('_diffrn_orient_refln.index_h', []), ('_atom_site_aniso.b_33', []), ('_diffrn_orient_matrix.ub_11', []), ('_geom_torsion.atom_site_label_2', []), ('_atom_type_scat.dispersion_imag_mo', []), ('_atom_sites_fract_transform.mat_32', []), ('_atom_type_scat.cromer_mann_b3', []), ('_diffrn_refln.angle_theta', []), ('_atom_sites_cartn_transform.vec_2', []), ('_atom_site.cartn_y_su', []), ('_exptl_crystal_face.index_l', []), ('_atom_site.fract_y', []), ('_cell_measurement_refln.index_l', []), ('_cell.angle_beta', []), ('_atom_site_aniso.b_11_su', []), ('_geom_hbond.atom_site_label_a', []), ('_diffrn_orient_matrix.ub_32', []), ('_geom_hbond.atom_site_label_d', []), ('_diffrn_orient_refln.angle_theta', []), ('_atom_sites_cartn_transform.vec_3', []), ('_atom_site.label_component_6', []), ('_atom_sites_fract_transform.mat_23', []), ('_atom_site.cartn_z', []), ('_diffrn_orient_matrix.ub_33', []), ('_atom_sites_cartn_transform.mat_11', []), ('_atom_sites_fract_transform.vec_2', []), ('_atom_site_aniso.u_11', []), ('_atom_sites_cartn_transform.mat_12', []), ('_display_colour.blue', []), ('_geom_hbond.site_symmetry_a', []), ('_cell.angle_gamma', []), ('_diffrn_reflns_transf_matrix.22', []), ('_atom_type.atomic_mass', []), ('_diffrn_refln.counts_total', []), ('_atom_site_aniso.b_22_su', []), ('_atom_type.radius_bond', []), ('_geom_contact.site_symmetry_2', []), ('_diffrn_refln.angle_psi', []), ('_atom_type_scat.cromer_mann_b2', []), ('_cell_measurement_refln.index_h', []), ('_geom_torsion.site_symmetry_3', []), ('_atom_sites_cartn_transform.mat_31', []), ('_exptl_crystal_face.diffr_phi', []), ('_diffrn_reflns.limit_l_min', []), ('_geom_bond.atom_site_label_2', []), ('_geom_contact.atom_site_label_2', []), ('_atom_site.fract_x', []), ('_diffrn_reflns.limit_k_max', []), ('_reflns.limit_h_min', []), ('_atom_type.atomic_number', []), ('_diffrn_orient_matrix.ub_13', []), ('_atom_site_aniso.u_33', []), ('_atom_type_scat.dispersion_real_cu', []), ('_diffrn_reflns_transf_matrix.31', []), ('_geom_angle.site_symmetry_3', []), ('_reflns.limit_k_min', []), ('_atom_sites_cartn_transform.vec_1', []), ('_exptl_crystal_face.diffr_kappa', []), ('_diffrn_orient_refln.index_l', []), ('_atom_type.element_symbol', []), ('_atom_sites_fract_transform.vec_1', []), ('_atom_sites_fract_transform.mat_13', []), ('_atom_sites_cartn_transform.mat_23', []), ('_display_colour.red', []), ('_atom_sites_fract_transform.mat_21', []), ('_diffrn_orient_matrix.ub_22', []), ('_space_group.name_h-m_ref', []), ('_atom_type_scat.cromer_mann_a4', []), ('_atom_site.label_component_0', []), ('_geom_hbond.site_symmetry_h', []), ('_diffrn_refln.counts_bg_1', []), ('_atom_site_aniso.b_13_su', []), ('_diffrn_orient_refln.angle_kappa', []), ('_exptl_crystal_face.index_k', []), ('_atom_site.cartn_x', []), ('_atom_sites_fract_transform.mat_22', []), ('_atom_type_scat.hi_ang_fox_c1', []), ('_diffrn_reflns_transf_matrix.32', []), ('_geom_angle.site_symmetry_2', []), ('_atom_type_scat.cromer_mann_c', []), ('_diffrn_reflns_transf_matrix.13', []), ('_atom_sites_cartn_transform.mat_22', []), ('_atom_site.cartn_x_su', []), ('_diffrn_orient_matrix.ub_21', []), ('_reflns.limit_l_max', []), ('_exptl_crystal_face.diffr_psi', []), ('_diffrn_reflns_transf_matrix.33', []), ('_geom_contact.atom_site_label_1', []), ('_cell_measurement_refln.index_k', []), ('_atom_site.label_component_5', []), ('_diffrn_reflns.limit_h_max', []), ('_cell.angle_beta_su', []), ('_diffrn_refln.index_k', []), ('_cell.length_b_su', []), ('_geom_torsion.site_symmetry_4', [])]. 279s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 279s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 279s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 279s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 279s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/cif_core_ddlm.dic to cached dictionaries 279s Loopable cats:['refln', 'pd_calc', 'pd_block_diffractogram'] 279s Expansion list:{} 279s Expansion cat/obj values: {} 279s Keys for categories{'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l', '_pd_refln.phase_id']], 'pd_calc': [['_pd_calc.point_id']], 'pd_block_diffractogram': [['_pd_block_diffractogram.id']]} 280s CIF_CORE3.0.06 is a DDLm dictionary 280s Import mode All applied to following frames 280s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 280s TEMPL_ATTR1.4.08 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.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 280s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 280s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 281s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 281s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 281s CIF_CORE3.0.06 is a DDLm dictionary 281s Import mode contents applied to following frames 281s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 281s Importing following frames in mode contents 282s [('_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_32', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell.length_a_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_11', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_31', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_bond.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_site_aniso.b_12', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_2', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.23', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_psi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_23_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_33', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_omega', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_display_colour.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_3', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_c', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_chi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_3', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_33', [{'save': 'fract_matrix', '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'}]), ('_atom_type_scat.cromer_mann_a1', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a1', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_4', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_2', [{'save': 'site_symmetry', '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'}]), ('_model_site.symop', [{'save': 'site_symmetry', '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_orient_refln.angle_chi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_cu', [{'save': 'dispersion_imag_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.21', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_schoenflies', [{'file': 'templ_enum.cif', 'save': 'Schoenflies'}]), ('_cell.angle_alpha', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_chi', [{'save': 'diffr_angle', '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_orient_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.12', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_omega', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_z_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_cell.angle_alpha_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_mo', [{'save': 'dispersion_real_mo', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_a', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_3', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.electron_count', [{'save': 'electron_count', 'file': 'templ_enum.cif'}]), ('_atom_type_scat.cromer_mann_a3', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a3', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.11', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_31', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_12_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_12_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_kappa', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_13', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_source.target', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_1', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_phi', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13', [{'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'}]), ('_atom_type.display_colour', [{'save': 'colour_rgb', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_23', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_standard_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_net', [{'save': 'diffr_counts', '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_site_aniso.u_23', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_phi', [{'save': 'diffr_angle', 'file': 'templ_attr.cif'}]), ('_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_model_site.display_colour', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}, {'save': 'colour_hue', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_bg_2', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_peak', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_22_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_21', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_1', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_geom_angle.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_12', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_13_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_cell.length_c_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z_su', [{'save': 'fract_coord_su', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_z', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_d', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.length_b', [{'save': 'cell_length', 'file': 'templ_attr.cif'}]), ('_atom_site.label', [{'save': 'atom_site_label', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_23_su', [{'save': 'aniso_UIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_1', [{'save': 'site_symmetry', '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'}]), ('_display_colour.green', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_h', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_appearance.hue', [{'save': 'colour_RGB', 'file': 'templ_enum.cif'}]), ('_geom_torsion.atom_site_label_4', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_33', [{'save': 'aniso_BIJ', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_11', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_torsion.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_imag_mo', [{'save': 'dispersion_imag_mo', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.mat_32', [{'save': 'fract_matrix', 'file': 'templ_attr.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'}]), ('_atom_sites_cartn_transform.vec_2', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_y_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_y', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_11_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_a', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_32', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_geom_hbond.atom_site_label_d', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_theta', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_3', [{'save': 'Cartn_matrix', '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_site.cartn_z', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_33', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_11', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.vec_2', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_11', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_12', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.blue', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_a', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_cell.angle_gamma', [{'save': 'cell_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.22', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_mass', [{'save': 'atomic_mass', 'file': 'templ_enum.cif'}]), ('_diffrn_refln.counts_total', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_22_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_atom_type.radius_bond', [{'save': 'radius_bond', 'file': 'templ_enum.cif'}]), ('_geom_contact.site_symmetry_2', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.angle_psi', [{'save': 'diffr_angle', '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'}]), ('_cell_measurement_refln.index_h', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_31', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_phi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_l_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_geom_bond.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_2', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_atom_site.fract_x', [{'save': 'fract_coord', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_k_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_reflns.limit_h_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.atomic_number', [{'save': 'atomic_number', 'file': 'templ_enum.cif'}]), ('_diffrn_orient_matrix.ub_13', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.u_33', [{'save': 'aniso_UIJ', 'file': 'templ_attr.cif'}]), ('_atom_type_scat.dispersion_real_cu', [{'save': 'dispersion_real_cu', 'file': 'templ_enum.cif'}]), ('_diffrn_reflns_transf_matrix.31', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_3', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_reflns.limit_k_min', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.vec_1', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_kappa', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.index_l', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_type.element_symbol', [{'save': 'element_symbol', 'file': 'templ_enum.cif'}, {'save': 'ion_to_element', 'file': 'templ_enum.cif'}]), ('_atom_sites_fract_transform.vec_1', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_13', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_23', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_display_colour.red', [{'save': 'display_colour', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_21', [{'save': 'fract_matrix', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_22', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_space_group.name_h-m_ref', [{'file': 'templ_enum.cif', 'save': 'H_M_ref'}]), ('_atom_type_scat.cromer_mann_a4', [{'save': 'Cromer_Mann_coeff', 'file': 'templ_attr.cif'}, {'save': 'Cromer_Mann_a4', 'file': 'templ_enum.cif'}]), ('_atom_site.label_component_0', [{'save': 'label_component', 'file': 'templ_attr.cif'}]), ('_geom_hbond.site_symmetry_h', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.counts_bg_1', [{'save': 'diffr_counts', 'file': 'templ_attr.cif'}]), ('_atom_site_aniso.b_13_su', [{'save': 'aniso_BIJ_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_refln.angle_kappa', [{'save': 'orient_angle', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x', [{'save': 'Cartn_coord', 'file': 'templ_attr.cif'}]), ('_atom_sites_fract_transform.mat_22', [{'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_reflns_transf_matrix.32', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_angle.site_symmetry_2', [{'save': 'site_symmetry', '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_reflns_transf_matrix.13', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_atom_sites_cartn_transform.mat_22', [{'save': 'Cartn_matrix', 'file': 'templ_attr.cif'}]), ('_atom_site.cartn_x_su', [{'save': 'Cartn_coord_su', 'file': 'templ_attr.cif'}]), ('_diffrn_orient_matrix.ub_21', [{'save': 'orient_matrix', 'file': 'templ_attr.cif'}]), ('_reflns.limit_l_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_exptl_crystal_face.diffr_psi', [{'save': 'face_angle', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns_transf_matrix.33', [{'save': 'transf_matrix', 'file': 'templ_attr.cif'}]), ('_geom_contact.atom_site_label_1', [{'save': 'atom_site_id', 'file': 'templ_attr.cif'}]), ('_cell_measurement_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_atom_site.label_component_5', [{'save': 'label_comp', 'file': 'templ_attr.cif'}]), ('_diffrn_reflns.limit_h_max', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.angle_beta_su', [{'save': 'cell_angle_su', 'file': 'templ_attr.cif'}]), ('_diffrn_refln.index_k', [{'save': 'Miller_index', 'file': 'templ_attr.cif'}]), ('_cell.length_b_su', [{'save': 'cell_length_su', 'file': 'templ_attr.cif'}]), ('_geom_torsion.site_symmetry_4', [{'save': 'site_symmetry', 'file': 'templ_attr.cif'}])] 282s TEMPL_ATTR1.4.08 is a DDLm dictionary 282s Import mode contents applied to following frames 282s [] 282s Importing following frames in mode contents 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 282s COM_VAL1.4.05 is a DDLm dictionary 282s Import mode contents applied to following frames 282s [] 282s Importing following frames in mode contents 282s [] 282s Loopable cats:[] 282s Expansion list:{} 282s Expansion cat/obj values: {} 282s Keys for categories{} 282s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 282s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 282s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 282s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 282s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]}....../usr/lib/python3.12/unittest/case.py:589: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif2goodtest_1.2.cif' mode='w' encoding='UTF-8'> 282s if method() is not None: 282s ResourceWarning: Enable tracemalloc to get the object allocation traceback 284s ......... 284s Writing Test, 284s WARNING: following blocks not output: ['savelevel1', 'savelevel2'] 284s The comma is ok if, the quotes 284s are ok 284s Writing Test, 284s All blocks output. 284s Result: [['i', 4.2], ['j', 1.5], ['lmnop', -4.5]] 284s ['Real', 'Real', 'Real'] 284s ['Real', ['Integer', 'Real'], 'Real'] 284s CIF_CORE3.0.06 is a DDLm dictionary 284s Import mode All applied to following frames 284s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 284s TEMPL_ATTR1.4.08 is a DDLm dictionary 284s Import mode All applied to following frames 284s [] 284s Loopable cats:[] 284s Expansion list:{} 284s Expansion cat/obj values: {} 284s Keys for categories{} 284s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 284s COM_VAL1.4.05 is a DDLm dictionary 284s Import mode All applied to following frames 284s [] 284s Loopable cats:[] 284s Expansion list:{} 284s Expansion cat/obj values: {} 284s Keys for categories{} 284s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 284s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 284s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 284s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 284s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 284s Doing full dictionary initialisation 284s Target id: _atom_sites_cartn_transform.mat_32 284s Target id: atom_type 284s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 284s typelist = list() 284s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 284s if type not in typelist: 284s typelist = drel_runtime.aug_append(typelist,type) 284s 284s 284s 284s for type in copy(typelist): 284s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 284s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 284s 284s 284s 284s Target id: _diffrn_standard_refln.hkl 284s Found explicit loop category alias: d for diffrn_standard_refln 284s Target id: _geom_hbond.distance_da 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _refine_ls.f_calc_precision 284s Target id: _model_site.type_symbol 284s Target id: model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 284s atomlist = list() 284s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_atom_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 284s 284s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 284s 284s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 284s 284s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 284s 284s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 284s 284s 284s molelist = list() 284s dmin = ciffile['_geom.bond_distance_min'] 284s m = 0 284s n = 0 284s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 284s if m1!=0: 284s continue 284s 284s m = drel_runtime.aug_add(m,1) 284s 284s n = drel_runtime.aug_add(n,1) 284s 284s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 284s 284s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 284s 284s while True: 284s connect = "no" 284s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 284s if m2!=m: 284s continue 284s 284s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 284s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range2: 284s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 284s bxyz,tran = Closest( axyz,a2,ciffile) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 284s 284s if d>dmin and d %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d1 = numpy.linalg.norm( v1) 284s 284s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 284s 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s __loop_range3 = [a for a in __loop_range3 if a > j] 284s for k in __loop_range3: 284s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 284s continue 284s 284s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 284s 284s d2 = numpy.linalg.norm( v2) 284s 284s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 284s continue 284s 284s 284s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 284s 284s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 284s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 284s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _space_group_symop.seitz_matrix 284s Target id: _model_site.radius_contact 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: _refln.b_calc 284s Target id: _atom_site.site_symmetry_multiplicity 284s Found explicit loop category alias: a for atom_site 284s Target id: _cell.reciprocal_orthogonal_matrix 284s Target id: _refln.f_squared_meas_su 284s Target id: _geom_hbond.distance_dh 284s Found explicit loop category alias: g for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _cell.volume 284s Found explicit loop category alias: c for cell 284s Target id: _atom_site_aniso.matrix_b 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _refln.b_meas 284s Target id: _display_colour.rgb 284s Found explicit loop category alias: c for display_colour 284s Target id: _cell.reciprocal_length_a 284s Target id: _model_site.fract_xyz 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _refine_diff.density_rms 284s Target id: _cell.reciprocal_metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _refln.phase_calc 284s Target id: _cell_measurement_refln.hkl 284s Found explicit loop category alias: c for cell_measurement_refln 284s Target id: _atom_sites_cartn_transform.mat_13 284s Target id: _model_site.radius_bond 284s Found explicit loop category alias: m for model_site 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type 284s Target id: _cell.convert_uiso_to_uij 284s Found explicit loop category alias: c for cell 284s Target id: _refine_diff.density_min 284s Target id: _reflns.limit_max 284s Found explicit loop category alias: t for reflns 284s Target id: _refln.f_calc 284s Target id: _model_site.adp_eigen_system 284s Target id: _refln.f_squared_calc 284s Target id: _refln.f_meas_su 284s Target id: _atom_sites_cartn_transform.mat_21 284s Target id: _diffrn_refln.hkl 284s Found explicit loop category alias: a for diffrn_refln 284s Target id: _refln.a_calc 284s Target id: _cell.orthogonal_matrix 284s Found explicit loop category alias: c for cell 284s Target id: _geom_bond.distance 284s Found explicit loop category alias: b for geom_bond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _refln.f_meas 284s Target id: _atom_site.type_symbol 284s Target id: _refine_ls.r_factor_all 284s Target id: _diffrn_orient_matrix.ubij 284s Found explicit loop category alias: o for diffrn_orient_matrix 284s Target id: _diffrn_reflns_transf_matrix.tij 284s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 284s Target id: _atom_type.number_in_cell 284s Found explicit loop category alias: t for atom_type 284s Target id: _refln.f_squared_meas 284s Target id: _geom_contact.distance 284s Found explicit loop category alias: c for geom_contact 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _atom_type.key 284s Target id: _refln.f_complex 284s Found explicit loop category alias: r for refln 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_type_scat 284s Target id: _atom_sites_fract_transform.vector 284s Found explicit loop category alias: t for atom_sites_fract_transform 284s Target id: _cell.convert_uij_to_betaij 284s Found explicit loop category alias: c for cell 284s Target id: _refine_diff.density_max 284s Target id: _space_group_symop.t 284s Target id: _atom_site.fract_xyz 284s Found explicit loop category alias: a for atom_site 284s Target id: _atom_sites_fract_transform.matrix 284s Found explicit loop category alias: a for atom_sites_fract_transform 284s Target id: _refln.form_factor_table 284s Found explicit loop category alias: r for refln 284s Target id: _exptl_crystal.density_diffrn 284s Target id: _atom_site_aniso.type_symbol 284s Target id: _atom_site.cartn_xyz 284s Found explicit loop category alias: a for atom_site 284s Target id: _atom_type_scat.dispersion_real 284s Found explicit loop category alias: q for atom_type_scat 284s Target id: _atom_sites_cartn_transform.mat_11 284s Target id: _atom_sites_cartn_transform.mat_12 284s Target id: _cell.metric_tensor 284s Found explicit loop category alias: c for cell 284s Target id: _diffrn_orient_refln.hkl 284s Found explicit loop category alias: a for diffrn_orient_refln 284s Target id: _space_group_symop.id 284s Target id: _atom_sites_cartn_transform.mat_31 284s Target id: _diffrn_reflns.limit_min 284s Found explicit loop category alias: t for diffrn_reflns 284s Target id: _cell.vector_b 284s Target id: geom_torsion 284s Syntax error at position 1410, line 4358 token =, value = 284s Surrounding text: .atom_site_label_1 = m1.label 284s .atom_site_label_2 *= m2.label 284s .atom_site_label_3 = m3.label 284s 284s Syntax error in method for geom_torsion; leaving as is 284s ("", 'SyntaxError()') 284s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 284s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 284s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 284s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 284s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 284s tok = call_errorfunc(self.errorfunc, errtoken, self) 284s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 284s r = errorfunc(token) 284s ^^^^^^^^^^^^^^^^ 284s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 284s raise SyntaxError 284s None 284s Target id: _space_group.crystal_system 284s Target id: _atom_type.radius_contact 284s Target id: _geom_hbond.angle_dha 284s Found explicit loop category alias: a for geom_hbond 284s Found category used as item tag: subscribing 284s Set sub_subject to atom_site 284s Target id: _refln.sin_theta_over_lambda 284s Found explicit loop category alias: r for refln 284s Target id: geom_bond 284s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 284s dmin = ciffile['_geom.bond_distance_min'] 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for i in __loop_range1: 284s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for j in __loop_range2: 284s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 284s continue 284s 284s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 284s 284s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 284s continue 284s 284s 284s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 284s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 284s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 284s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s Target id: _cell.reciprocal_angle_alpha 284s Found explicit loop category alias: c for cell 284s Target id: _atom_sites_cartn_transform.mat_23 284s Target id: _model_site.cartn_xyz 284s Found explicit loop category alias: m for model_site 284s Target id: _atom_type_scat.hi_ang_fox_coeffs 284s Found explicit loop category alias: t for atom_type_scat 284s Target id: _atom_type_scat.dispersion 284s Found explicit loop category alias: s for atom_type_scat 284s Target id: _reflns.limit_min 284s Found explicit loop category alias: t for reflns 284s Target id: _exptl_crystal.f_000 284s Target id: geom_contact 284s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range1 = range(len(ciffile[__pycitems[0]])) 284s for __pi1 in __loop_range1: 284s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 284s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 284s 284s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_model_site.label'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range2 = range(len(ciffile[__pycitems[0]])) 284s for __pi2 in __loop_range2: 284s if ciffile["_model_site.symop"][__pi2]!='1_555': 284s continue 284s 284s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 284s 284s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 284s 284s label = ciffile["_model_site.label"][__pi2] 284s 284s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 284s print('names in cat = %s' % repr(__pyallitems)) 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('names in cat -> %s' % repr(__pycitems)) 284s if len(__pycitems)==0: 284s __pydummy = ciffile['_space_group_symop.id'] 284s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 284s print('After category creation, names in cat ->' + repr(__pycitems)) 284s 284s __loop_range3 = range(len(ciffile[__pycitems[0]])) 284s for ns in __loop_range3: 284s 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]) 284s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 284s tran = list( StarList([i,j,k])) 284s bxyz = drel_runtime.drel_add(axyz,tran) 284s 284s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 284s 284s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 284s 284s if dradc: 284s continue 284s 284s 284s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 284s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 284s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 284s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s 284s Target id: _exptl_crystal.colour 284s Target id: _cell.reciprocal_length_b 284s Target id: _space_group_symop.r 284s Target id: _atom_sites_cartn_transform.matrix 284s Target id: _atom_sites_cartn_transform.mat_22 284s Target id: _atom_type_scat.dispersion_imag 284s Found explicit loop category alias: q for atom_type_scat 284s Target id: _cell.vector_c 284s Target id: _cell.reciprocal_angle_beta 284s Found explicit loop category alias: c for cell 284s Target id: _cell.atomic_mass 284s Target id: _atom_site_aniso.matrix_u 284s Found explicit loop category alias: a for atom_site_aniso 284s Target id: _cell.reciprocal_vector_b 284s Found explicit loop category alias: c for cell 284s 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 }"] 284s 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 }'] 284s 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 }"] 284s 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 }"] 284s 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 }"] 284s 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 }'] 284s 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 }'] 284s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 284s def SymKey (s,ciffile): 284s if s=='.': 284s n = 1 284s 284s else: 284s n = int( s[0]) 284s 284s SymKey = n 284s 284s 284s return SymKey 284s 284s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 284s def Closest (v,w,ciffile): 284s d = numpy.subtract(v,w) 284s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 284s 284s Closest = list( [drel_runtime.drel_add(v,t),t]) 284s 284s 284s return Closest 284s 284s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 284s def Symop (n,t,ciffile): 284s d = drel_runtime.drel_add(t,5) 284s 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])) 284s 284s 284s return Symop 284s 284s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 284s def SymLat (s,ciffile): 284s if s[0]==' ': 284s v = StarList([5,5,5]) 284s 284s else: 284s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 284s 284s SymLat = numpy.subtract(v,5) 284s 284s 284s return SymLat 284s 284s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 284s def AtomType (s,ciffile): 284s m = len( s) 284s n = 1 284s 284s if m>1 and s[1] not in '0123456789': 284s n = 2 284s 284s 284s if m>2 and s[2] in '+-': 284s n = 3 284s 284s 284s if m>3 and s[3] in '+-': 284s n = 4 284s 284s 284s AtomType = s[0:n] 284s 284s 284s return AtomType 284s 284s Set sub_subject to space_group_symop 284s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 284s def SymEquiv (c,x,ciffile): 284s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 284s 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)) 284s 284s 284s return SymEquiv 284s 284s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 284s def SeitzFromJones (j,ciffile): 284s joneschrs = "123456xyz/,+- " 284s 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') 284s 284s axis = 0 284s 284s sign = 1 284s 284s inum = 0 284s 284s for i in range(0,numpy.subtract(len( j),1)+1,1): 284s c = j[i] 284s if c not in joneschrs: 284s print( 'illegal char in symmetry xyz') 284s 284s 284s if c==' ': 284s continue 284s 284s 284s if c==',': 284s axis = drel_runtime.aug_add(axis,1) 284s inum = 0 284s 284s sign = 1 284s 284s 284s elif c=='+': 284s sign = drel_runtime.drel_dot(+1,1) 284s 284s elif c=='-': 284s sign = drel_runtime.drel_dot(-1,1) 284s 284s elif c=='x': 284s s[axis,0] = sign 284s 284s elif c=='y': 284s s[axis,1] = sign 284s 284s elif c=='z': 284s s[axis,2] = sign 284s 284s else: 284s if inum==0: 284s m = int( c) 284s 284s if inum==1 and c!='/': 284s print( 'illegal num in symmetry xyz') 284s 284s 284s if inum==2: 284s n = int( c) 284s if n==5: 284s print( 'illegal translation in symmetry xyz') 284s 284s 284s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 284s 284s sign = 1 284s 284s 284s 284s inum = drel_runtime.aug_add(inum,1) 284s 284s 284s 284s 284s 284s SeitzFromJones = s 284s 284s 284s return SeitzFromJones 284s 284s _cell.volume: is_value False provide_value False value '635.3' 284s CalcOldAlias target is '635.3' 284s All recursive calls will set allow_defaults to False 284s Recursion watch: call stack: ['_cell_volume'] 284s Aliases for _cell_volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 284s Executing function for _cell.volume: 284s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a'] 284s Aliases for _cell.vector_a: [] 284s Executing function for _cell.vector_a: 284s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 284s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])]: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. 284s /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. 284s return numpy.matrix(input_arg),True 284s /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. 284s return matrix(data, dtype=dtype, copy=False) 286s . 286s Executing function for _cell.orthogonal_matrix: 286s _cell.length_a: is_value False provide_value True value '11.520(12)' 286s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 286s Multiply 11.52 and 0.9998942911478927 286s Recursion watch: call stack: ['_cell_volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 286s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 286s Executing function for _cell.reciprocal_angle_gamma: 286s _cell.angle_alpha: is_value False provide_value True value '90.00000' 286s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 286s Multiply 6.123233995736766e-17 and -0.014539825647274367 286s _cell.angle_gamma: is_value False provide_value True value '90.00000' 286s _cell.angle_alpha: is_value False provide_value True value '90.00000' 286s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 286s Multiply 1.0 and 0.9998942911478927 286s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 286s Multiply 11.518782234023725 and 1.0 286s _cell.length_a: is_value False provide_value True value '11.520(12)' 286s Multiply -1 and 11.52 286s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 286s Multiply -11.52 and 0.9998942911478927 286s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 286s Multiply -11.518782234023725 and -1.6081226496766364e-16 286s _cell.length_b: is_value False provide_value True value '11.210(11)' 286s _cell.angle_alpha: is_value False provide_value True value '90.00000' 286s Multiply 11.21 and 1.0 286s _cell.length_a: is_value False provide_value True value '11.520(12)' 286s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 286s Multiply 11.52 and -0.014539825647274367 286s _cell.length_b: is_value False provide_value True value '11.210(11)' 286s _cell.angle_alpha: is_value False provide_value True value '90.00000' 286s Multiply 11.21 and 6.123233995736766e-17 286s _cell.length_c: is_value False provide_value True value '4.920(5)' 286s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 286s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 286s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 286s Recursion watch: call stack: ['_cell_volume', '_cell.vector_b'] 286s Aliases for _cell.vector_b: [] 286s Executing function for _cell.vector_b: 286s _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]] 286s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 286s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 286s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 286s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 286s Recursion watch: call stack: ['_cell_volume', '_cell.vector_c'] 286s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 286s Executing function for _cell.vector_c: 286s _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]] 286s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 286s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 286s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 286s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 286s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]) 286s Set _cell_volume to derived value 635.2977003095574 286s CIF_CORE3.0.06 is a DDLm dictionary 286s Import mode All applied to following frames 286s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 286s TEMPL_ATTR1.4.08 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 286s COM_VAL1.4.05 is a DDLm dictionary 286s Import mode All applied to following frames 286s [] 286s Loopable cats:[] 286s Expansion list:{} 286s Expansion cat/obj values: {} 286s Keys for categories{} 286s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 286s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 286s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 286s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 287s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 287s Doing full dictionary initialisation 287s Target id: _atom_sites_cartn_transform.mat_32 287s Target id: atom_type 287s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 287s typelist = list() 287s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_atom_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 287s if type not in typelist: 287s typelist = drel_runtime.aug_append(typelist,type) 287s 287s 287s 287s for type in copy(typelist): 287s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 287s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 287s 287s 287s 287s Target id: _diffrn_standard_refln.hkl 287s Found explicit loop category alias: d for diffrn_standard_refln 287s Target id: _geom_hbond.distance_da 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _refine_ls.f_calc_precision 287s Target id: _model_site.type_symbol 287s Target id: model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 287s atomlist = list() 287s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_atom_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 287s 287s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 287s 287s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 287s 287s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 287s 287s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 287s 287s 287s molelist = list() 287s dmin = ciffile['_geom.bond_distance_min'] 287s m = 0 287s n = 0 287s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 287s if m1!=0: 287s continue 287s 287s m = drel_runtime.aug_add(m,1) 287s 287s n = drel_runtime.aug_add(n,1) 287s 287s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 287s 287s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 287s 287s while True: 287s connect = "no" 287s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 287s if m2!=m: 287s continue 287s 287s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 287s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_space_group_symop.id'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for ns in __loop_range2: 287s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 287s bxyz,tran = Closest( axyz,a2,ciffile) 287s 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 287s 287s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 287s 287s if d>dmin and d %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d1 = numpy.linalg.norm( v1) 287s 287s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 287s 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s __loop_range3 = [a for a in __loop_range3 if a > j] 287s for k in __loop_range3: 287s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 287s continue 287s 287s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 287s 287s d2 = numpy.linalg.norm( v2) 287s 287s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 287s continue 287s 287s 287s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 287s 287s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 287s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 287s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _space_group_symop.seitz_matrix 287s Target id: _model_site.radius_contact 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: _refln.b_calc 287s Target id: _atom_site.site_symmetry_multiplicity 287s Found explicit loop category alias: a for atom_site 287s Target id: _cell.reciprocal_orthogonal_matrix 287s Target id: _refln.f_squared_meas_su 287s Target id: _geom_hbond.distance_dh 287s Found explicit loop category alias: g for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _cell.volume 287s Found explicit loop category alias: c for cell 287s Target id: _atom_site_aniso.matrix_b 287s Found explicit loop category alias: a for atom_site_aniso 287s Target id: _refln.b_meas 287s Target id: _display_colour.rgb 287s Found explicit loop category alias: c for display_colour 287s Target id: _cell.reciprocal_length_a 287s Target id: _model_site.fract_xyz 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _refine_diff.density_rms 287s Target id: _cell.reciprocal_metric_tensor 287s Found explicit loop category alias: c for cell 287s Target id: _refln.phase_calc 287s Target id: _cell_measurement_refln.hkl 287s Found explicit loop category alias: c for cell_measurement_refln 287s Target id: _atom_sites_cartn_transform.mat_13 287s Target id: _model_site.radius_bond 287s Found explicit loop category alias: m for model_site 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type 287s Target id: _cell.convert_uiso_to_uij 287s Found explicit loop category alias: c for cell 287s Target id: _refine_diff.density_min 287s Target id: _reflns.limit_max 287s Found explicit loop category alias: t for reflns 287s Target id: _refln.f_calc 287s Target id: _model_site.adp_eigen_system 287s Target id: _refln.f_squared_calc 287s Target id: _refln.f_meas_su 287s Target id: _atom_sites_cartn_transform.mat_21 287s Target id: _diffrn_refln.hkl 287s Found explicit loop category alias: a for diffrn_refln 287s Target id: _refln.a_calc 287s Target id: _cell.orthogonal_matrix 287s Found explicit loop category alias: c for cell 287s Target id: _geom_bond.distance 287s Found explicit loop category alias: b for geom_bond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _refln.f_meas 287s Target id: _atom_site.type_symbol 287s Target id: _refine_ls.r_factor_all 287s Target id: _diffrn_orient_matrix.ubij 287s Found explicit loop category alias: o for diffrn_orient_matrix 287s Target id: _diffrn_reflns_transf_matrix.tij 287s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 287s Target id: _atom_type.number_in_cell 287s Found explicit loop category alias: t for atom_type 287s Target id: _refln.f_squared_meas 287s Target id: _geom_contact.distance 287s Found explicit loop category alias: c for geom_contact 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _atom_type.key 287s Target id: _refln.f_complex 287s Found explicit loop category alias: r for refln 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_type_scat 287s Target id: _atom_sites_fract_transform.vector 287s Found explicit loop category alias: t for atom_sites_fract_transform 287s Target id: _cell.convert_uij_to_betaij 287s Found explicit loop category alias: c for cell 287s Target id: _refine_diff.density_max 287s Target id: _space_group_symop.t 287s Target id: _atom_site.fract_xyz 287s Found explicit loop category alias: a for atom_site 287s Target id: _atom_sites_fract_transform.matrix 287s Found explicit loop category alias: a for atom_sites_fract_transform 287s Target id: _refln.form_factor_table 287s Found explicit loop category alias: r for refln 287s Target id: _exptl_crystal.density_diffrn 287s Target id: _atom_site_aniso.type_symbol 287s Target id: _atom_site.cartn_xyz 287s Found explicit loop category alias: a for atom_site 287s Target id: _atom_type_scat.dispersion_real 287s Found explicit loop category alias: q for atom_type_scat 287s Target id: _atom_sites_cartn_transform.mat_11 287s Target id: _atom_sites_cartn_transform.mat_12 287s Target id: _cell.metric_tensor 287s Found explicit loop category alias: c for cell 287s Target id: _diffrn_orient_refln.hkl 287s Found explicit loop category alias: a for diffrn_orient_refln 287s Target id: _space_group_symop.id 287s Target id: _atom_sites_cartn_transform.mat_31 287s Target id: _diffrn_reflns.limit_min 287s Found explicit loop category alias: t for diffrn_reflns 287s Target id: _cell.vector_b 287s Target id: geom_torsion 287s Syntax error at position 1410, line 10412 token =, value = 287s Surrounding text: .atom_site_label_1 = m1.label 287s .atom_site_label_2 *= m2.label 287s .atom_site_label_3 = m3.label 287s 287s Syntax error in method for geom_torsion; leaving as is 287s ("", 'SyntaxError()') 287s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 287s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 287s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 287s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 287s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 287s tok = call_errorfunc(self.errorfunc, errtoken, self) 287s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 287s r = errorfunc(token) 287s ^^^^^^^^^^^^^^^^ 287s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 287s raise SyntaxError 287s None 287s Target id: _space_group.crystal_system 287s Target id: _atom_type.radius_contact 287s Target id: _geom_hbond.angle_dha 287s Found explicit loop category alias: a for geom_hbond 287s Found category used as item tag: subscribing 287s Set sub_subject to atom_site 287s Target id: _refln.sin_theta_over_lambda 287s Found explicit loop category alias: r for refln 287s Target id: geom_bond 287s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 287s dmin = ciffile['_geom.bond_distance_min'] 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for i in __loop_range1: 287s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for j in __loop_range2: 287s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 287s continue 287s 287s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 287s 287s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 287s continue 287s 287s 287s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 287s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 287s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 287s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s Target id: _cell.reciprocal_angle_alpha 287s Found explicit loop category alias: c for cell 287s Target id: _atom_sites_cartn_transform.mat_23 287s Target id: _model_site.cartn_xyz 287s Found explicit loop category alias: m for model_site 287s Target id: _atom_type_scat.hi_ang_fox_coeffs 287s Found explicit loop category alias: t for atom_type_scat 287s Target id: _atom_type_scat.dispersion 287s Found explicit loop category alias: s for atom_type_scat 287s Target id: _reflns.limit_min 287s Found explicit loop category alias: t for reflns 287s Target id: _exptl_crystal.f_000 287s Target id: geom_contact 287s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range1 = range(len(ciffile[__pycitems[0]])) 287s for __pi1 in __loop_range1: 287s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 287s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 287s 287s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_model_site.label'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range2 = range(len(ciffile[__pycitems[0]])) 287s for __pi2 in __loop_range2: 287s if ciffile["_model_site.symop"][__pi2]!='1_555': 287s continue 287s 287s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 287s 287s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 287s 287s label = ciffile["_model_site.label"][__pi2] 287s 287s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 287s print('names in cat = %s' % repr(__pyallitems)) 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('names in cat -> %s' % repr(__pycitems)) 287s if len(__pycitems)==0: 287s __pydummy = ciffile['_space_group_symop.id'] 287s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 287s print('After category creation, names in cat ->' + repr(__pycitems)) 287s 287s __loop_range3 = range(len(ciffile[__pycitems[0]])) 287s for ns in __loop_range3: 287s 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]) 287s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 287s tran = list( StarList([i,j,k])) 287s bxyz = drel_runtime.drel_add(axyz,tran) 287s 287s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 287s 287s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 287s 287s if dradc: 287s continue 287s 287s 287s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 287s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 287s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 287s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s 287s Target id: _exptl_crystal.colour 287s Target id: _cell.reciprocal_length_b 287s Target id: _space_group_symop.r 287s Target id: _atom_sites_cartn_transform.matrix 287s Target id: _atom_sites_cartn_transform.mat_22 287s Target id: _atom_type_scat.dispersion_imag 287s Found explicit loop category alias: q for atom_type_scat 287s Target id: _cell.vector_c 287s Target id: _cell.reciprocal_angle_beta 287s Found explicit loop category alias: c for cell 287s Target id: _cell.atomic_mass 287s Target id: _atom_site_aniso.matrix_u 287s Found explicit loop category alias: a for atom_site_aniso 287s Target id: _cell.reciprocal_vector_b 287s Found explicit loop category alias: c for cell 287s 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 }"] 287s 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 }'] 287s 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 }"] 287s 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 }"] 287s 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 }"] 287s 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 }'] 287s 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 }'] 287s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 287s def SymKey (s,ciffile): 287s if s=='.': 287s n = 1 287s 287s else: 287s n = int( s[0]) 287s 287s SymKey = n 287s 287s 287s return SymKey 287s 287s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 287s def Closest (v,w,ciffile): 287s d = numpy.subtract(v,w) 287s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 287s 287s Closest = list( [drel_runtime.drel_add(v,t),t]) 287s 287s 287s return Closest 287s 287s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 287s def Symop (n,t,ciffile): 287s d = drel_runtime.drel_add(t,5) 287s 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])) 287s 287s 287s return Symop 287s 287s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 287s def SymLat (s,ciffile): 287s if s[0]==' ': 287s v = StarList([5,5,5]) 287s 287s else: 287s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 287s 287s SymLat = numpy.subtract(v,5) 287s 287s 287s return SymLat 287s 287s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 287s def AtomType (s,ciffile): 287s m = len( s) 287s n = 1 287s 287s if m>1 and s[1] not in '0123456789': 287s n = 2 287s 287s 287s if m>2 and s[2] in '+-': 287s n = 3 287s 287s 287s if m>3 and s[3] in '+-': 287s n = 4 287s 287s 287s AtomType = s[0:n] 287s 287s 287s return AtomType 287s 287s Set sub_subject to space_group_symop 287s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 287s def SymEquiv (c,x,ciffile): 287s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 287s 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)) 287s 287s 287s return SymEquiv 287s 287s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 287s def SeitzFromJones (j,ciffile): 287s joneschrs = "123456xyz/,+- " 287s 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') 287s 287s axis = 0 287s 287s sign = 1 287s 287s inum = 0 287s 287s for i in range(0,numpy.subtract(len( j),1)+1,1): 287s c = j[i] 287s if c not in joneschrs: 287s print( 'illegal char in symmetry xyz') 287s 287s 287s if c==' ': 287s continue 287s 287s 287s if c==',': 287s axis = drel_runtime.aug_add(axis,1) 287s inum = 0 287s 287s sign = 1 287s 287s 287s elif c=='+': 287s sign = drel_runtime.drel_dot(+1,1) 287s 287s elif c=='-': 287s sign = drel_runtime.drel_dot(-1,1) 287s 287s elif c=='x': 287s s[axis,0] = sign 287s 287s elif c=='y': 287s s[axis,1] = sign 287s 287s elif c=='z': 287s s[axis,2] = sign 287s 287s else: 287s if inum==0: 287s m = int( c) 287s 287s if inum==1 and c!='/': 287s print( 'illegal num in symmetry xyz') 287s 287s 287s if inum==2: 287s n = int( c) 287s if n==5: 287s print( 'illegal translation in symmetry xyz') 287s 287s 287s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 287s 287s sign = 1 287s 287s 287s 287s inum = drel_runtime.aug_add(inum,1) 287s 287s 287s 287s 287s 287s SeitzFromJones = s 287s 287s 287s return SeitzFromJones 287s 287s All recursive calls will set allow_defaults to False 287s Recursion watch: call stack: ['model_site'] 287s Aliases for model_site: [] 287s **Tried pullbacks, obtained for MODEL {} 287s Executing function for model_site: 287s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 287s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 287s _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)'] 287s Recursion watch: call stack: ['model_site', '_atom_site.fract_xyz'] 287s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 287s Executing function for _atom_site.fract_xyz: 287s _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)'] 287s _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)'] 287s _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)'] 287s Function passed variables 0.5505 0.6374 0.1605 287s Function passed variables 0.4009 0.5162 0.229 287s Function passed variables 0.2501 0.5707 0.6014 287s Function passed variables 0.417 0.693 0.4954 287s Function passed variables 0.3145 0.6704 0.6425 287s Function passed variables 0.2789 0.7488 0.8378 287s Function passed variables 0.3417 0.8529 0.8859 287s Function passed variables 0.4445 0.8778 0.7425 287s Function passed variables 0.4797 0.7975 0.5487 287s Function passed variables 0.4549 0.6092 0.2873 287s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 287s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 287s _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]] 287s 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']} 287s 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]] 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix'] 287s Aliases for _atom_sites_cartn_transform.matrix: [] 287s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 287s Executing function for _atom_sites_cartn_transform.matrix: 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11'] 287s Aliases for _atom_sites_cartn_transform.mat_11: [] 287s **Tried pullbacks, obtained for atom_sites_Cartn_transform {} 287s Executing function for _atom_sites_cartn_transform.mat_11: 287s _cell.length_a: is_value False provide_value True value '11.520(12)' 287s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 287s Multiply 11.52 and 0.9998942911478927 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_11', '_cell.reciprocal_angle_gamma'] 287s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 287s Executing function for _cell.reciprocal_angle_gamma: 287s _cell.angle_alpha: is_value False provide_value True value '90.00000' 287s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 287s Multiply 6.123233995736766e-17 and -0.014539825647274367 287s _cell.angle_gamma: is_value False provide_value True value '90.00000' 287s _cell.angle_alpha: is_value False provide_value True value '90.00000' 287s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 287s Multiply 1.0 and 0.9998942911478927 287s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 287s Multiply 11.518782234023725 and 1.0 287s Set _atom_sites_cartn_transform.mat_11 to derived value 11.518782234023725 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_12'] 287s Aliases for _atom_sites_cartn_transform.mat_12: [] 287s Executing function for _atom_sites_cartn_transform.mat_12: 287s Set _atom_sites_cartn_transform.mat_12 to derived value 0.0 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_13'] 287s Aliases for _atom_sites_cartn_transform.mat_13: [] 287s Executing function for _atom_sites_cartn_transform.mat_13: 287s Set _atom_sites_cartn_transform.mat_13 to derived value 0.0 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_21'] 287s Aliases for _atom_sites_cartn_transform.mat_21: [] 287s Executing function for _atom_sites_cartn_transform.mat_21: 287s _cell.length_a: is_value False provide_value True value '11.520(12)' 287s Multiply -1 and 11.52 287s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 287s Multiply -11.52 and 0.9998942911478927 287s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 287s Multiply -11.518782234023725 and -1.6081226496766364e-16 287s Set _atom_sites_cartn_transform.mat_21 to derived value 1.8523614607226397e-15 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_22'] 287s Aliases for _atom_sites_cartn_transform.mat_22: [] 287s Executing function for _atom_sites_cartn_transform.mat_22: 287s _cell.length_b: is_value False provide_value True value '11.210(11)' 287s _cell.angle_alpha: is_value False provide_value True value '90.00000' 287s Multiply 11.21 and 1.0 287s Set _atom_sites_cartn_transform.mat_22 to derived value 11.21 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_23'] 287s Aliases for _atom_sites_cartn_transform.mat_23: [] 287s Executing function for _atom_sites_cartn_transform.mat_23: 287s Set _atom_sites_cartn_transform.mat_23 to derived value 0.0 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_31'] 287s Aliases for _atom_sites_cartn_transform.mat_31: [] 287s Executing function for _atom_sites_cartn_transform.mat_31: 287s _cell.length_a: is_value False provide_value True value '11.520(12)' 287s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 287s Multiply 11.52 and -0.014539825647274367 287s Set _atom_sites_cartn_transform.mat_31 to derived value -0.1674987914566007 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_32'] 287s Aliases for _atom_sites_cartn_transform.mat_32: [] 287s Executing function for _atom_sites_cartn_transform.mat_32: 287s _cell.length_b: is_value False provide_value True value '11.210(11)' 287s _cell.angle_alpha: is_value False provide_value True value '90.00000' 287s Multiply 11.21 and 6.123233995736766e-17 287s Set _atom_sites_cartn_transform.mat_32 to derived value 6.864145309220915e-16 287s Recursion watch: call stack: ['model_site', '_atom_sites_cartn_transform.matrix', '_atom_sites_cartn_transform.mat_33'] 287s Aliases for _atom_sites_cartn_transform.mat_33: [] 287s Executing function for _atom_sites_cartn_transform.mat_33: 287s _cell.length_c: is_value False provide_value True value '4.920(5)' 287s Set _atom_sites_cartn_transform.mat_33 to derived value 4.92 287s 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]] 287s 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] 287s Recursion watch: call stack: ['model_site', '_atom_site.type_symbol'] 287s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 287s Executing function for _atom_site.type_symbol: 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s Function passed variables 'o1' 287s Function passed variables 'o2' 287s Function passed variables 'o3' 287s Function passed variables 'c1' 287s Function passed variables 'c2' 287s Function passed variables 'c3' 287s Function passed variables 'c4' 287s Function passed variables 'c5' 287s Function passed variables 'c6' 287s Function passed variables 'c7' 287s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 287s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s 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']} 287s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s Keyed packet: ['o', 0, 15.999, 12.0] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 287s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 287s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 287s Derivation of _atom_type.radius_bond failed, None returned 287s Warning: no way of deriving item model_site, allow_defaults is False 287s All recursive calls will set allow_defaults to True 287s Recursion watch: call stack: ['model_site'] 287s Aliases for model_site: [] 287s **Tried pullbacks, obtained for MODEL {} 287s Executing function for model_site: 287s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 287s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 287s _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)'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s Keyed packet: ['o', 0, 15.999, 12.0] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s Recursion watch: call stack: ['model_site', '_atom_type.radius_bond'] 287s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 287s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 287s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s 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']} 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s Keyed packet: ['o', 0, 15.999, 12.0, 0.74] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s Recursion watch: call stack: ['model_site', '_atom_type.radius_contact'] 287s Aliases for _atom_type.radius_contact: [('_atom_type.radius_contact', ['_atom_type.radius_contact', '_atom_type_radius_contact'])] 287s Executing function for _atom_type.radius_contact: 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s Function passed variables 0.74 287s Function passed variables 0.77 287s Function passed variables 0.37 287s Adding _atom_type.radius_contact, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.atomic_mass', '_atom_type.radius_bond'] 287s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s 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']} 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Compound keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['o', 0, 15.999, 12.0, 0.74, 1.99] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['o', 0.047, 0.032, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s _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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 287s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type.oxidation_number: is_value False provide_value True value ['0', '0', '0'] 287s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 287s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 287s _atom_type.radius_bond: is_value True provide_value True value [0.74, 0.77, 0.37] 287s _atom_type.radius_contact: is_value True provide_value True value [1.99, 2.02, 1.62] 287s Keyed packet: ['c', 0, 12.011, 28.0, 0.77, 2.02] 287s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 287s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 287s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 287s _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'] 287s Keyed packet: ['c', 0.017, 0.009, 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 287s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 287s Recursion watch: call stack: ['model_site', '_geom.bond_distance_min']: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. 287s 287s Aliases for _geom.bond_distance_min: [('_geom.bond_distance_min', ['_geom.bond_distance_min'])] 287s **Tried pullbacks, obtained for geom {} 287s Set _geom.bond_distance_min to derived value 0.2 287s 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]] 287s Recursion watch: call stack: ['model_site', '_geom.bond_distance_incr'] 287s Aliases for _geom.bond_distance_incr: [('_geom.bond_distance_incr', ['_geom.bond_distance_incr'])] 287s Set _geom.bond_distance_incr to derived value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz'] 287s _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'] 287s Recursion watch: call stack: ['model_site', '_space_group_symop.r'] 287s Aliases for _space_group_symop.r: [] 287s Executing function for _space_group_symop.r: 287s Recursion watch: call stack: ['model_site', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 287s Aliases for _space_group_symop.seitz_matrix: [] 287s Executing function for _space_group_symop.seitz_matrix: 287s _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'] 287s Function passed variables '+x,+y,+z' 287s Multiply 1 and 1 287s Multiply 1 and 1 287s Multiply 1 and 1 287s Function passed variables '1/2-x,1/2+y,-z' 287s Multiply 1 and 1 287s Multiply -1 and 1 287s Multiply 1 and 1 287s Multiply 1 and 1 287s Multiply -1 and 1 287s Function passed variables '-x,-y,-z' 287s Multiply -1 and 1 287s Multiply -1 and 1 287s Multiply -1 and 1 287s Function passed variables '1/2+x,1/2-y,+z' 287s Multiply 1 and 1 287s Multiply 1 and 1 287s Multiply 1 and 1 287s Multiply -1 and 1 287s Multiply 1 and 1 287s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 287s _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'] 287s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 287s 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']} 287s 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]]] 287s 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]] 287s 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]] 287s 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]] 287s 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]] 287s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 287s _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]]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s 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']} 287s 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]]] 287s 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]) 287s Recursion watch: call stack: ['model_site', '_space_group_symop.t'] 287s Aliases for _space_group_symop.t: [] 287s Executing function for _space_group_symop.t: 287s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 287s Function passed variables array([[1., 0., 0., 0.], 287s [0., 1., 0., 0.], 287s [0., 0., 1., 0.], 287s [0., 0., 0., 1.]]) 287s Function passed variables array([[-1. , 0. , 0. , 0.5], 287s [ 0. , 1. , 0. , 0.5], 287s [ 0. , 0. , -1. , 0. ], 287s [ 0. , 0. , 0. , 1. ]]) 287s Function passed variables array([[-1., 0., 0., 0.], 287s [ 0., -1., 0., 0.], 287s [ 0., 0., -1., 0.], 287s [ 0., 0., 0., 1.]]) 287s Function passed variables array([[ 1. , 0. , 0. , 0.5], 287s [ 0. , -1. , 0. , 0.5], 287s [ 0. , 0. , 1. , 0. ], 287s [ 0. , 0. , 0. , 1. ]]) 287s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 287s _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]]] 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s 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']} 287s 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]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s 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]] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[ 1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 287s _geom.bond_distance_incr: is_value True provide_value True value 0.2 287s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 287s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 287s _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'] 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[1., 0., 0.], 287s [0., 1., 0.], 287s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., 1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 287s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 287s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 287s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 287s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 287s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 287s Multiply array([[-1., 0., 0.], 287s [ 0., -1., 0.], 287s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 287s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s 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]] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 1.0451, 1.1092, -0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5451, 0.3908, -0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.0991, 1.0162, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.5991, 0.4838, -0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 1.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 1.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 1.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 1.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 1.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 1.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([-0.0505, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 1.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 1.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 1.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 1.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 1.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 1.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 1.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 1.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9495, 1.1374, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4495, 0.3626, 0.8395]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 1.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 1.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 1.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 1.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s 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]] 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.9495, 1.1374, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([ 0.4495, 0.3626, -0.1605]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([1.0505, 0.8626, 0.1605]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0991, 1.0162, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5991, 0.4838, 0.771 ]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9009, 0.9838, 0.229 ]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2499, 1.0707, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7499, 0.4293, 0.3986]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7501, 0.9293, 0.6014]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.083 , 1.193 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.583 , 0.307 , 0.5046]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.917 , 0.807 , 0.4954]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1855, 1.1704, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6855, 0.3296, 0.3575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8145, 0.8296, 0.6425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.2211, 1.2488, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7211, 0.2512, 0.1622]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.7789, 0.7512, 0.8378]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.1583, 1.3529, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.6583, 0.1471, 0.1141]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.8417, 0.6471, 0.8859]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0555, 1.3778, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5555, 0.1222, 0.2575]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9445, 0.6222, 0.7425]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0203, 1.2975, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5203, 0.2025, 0.4513]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9797, 0.7025, 0.5487]) 288s _geom.bond_distance_incr: is_value True provide_value True value 0.2 288s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 288s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 288s _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'] 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[1., 0., 0.], 288s [0., 1., 0.], 288s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., 1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.0451, 1.1092, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[-1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.5451, 0.3908, 0.7127]) 288s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 288s Multiply array([[ 1., 0., 0.], 288s [ 0., -1., 0.], 288s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 288s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 288s _atom_sites_cartn_transform.matrix: is_value False provide_value True value [[11.518782234023725, 0.0, 0.0], [1.8523614607226397e-15, 11.21, 0.0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 288s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 288s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 288s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and array([0.9549, 0.8908, 0.2873]) 288s Adding _model_site.label, found pre-existing names: [] 288s _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'] 288s _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'] 288s _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'] 288s 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']} 288s Adding _model_site.symop, found pre-existing names: ['_model_site.label'] 288s _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'] 288s _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'] 288s 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']} 288s Adding _model_site.fract_xyz, found pre-existing names: ['_model_site.symop', '_model_site.label'] 288s _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'] 288s _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]] 288s 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']} 288s Adding _model_site.Cartn_xyz, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label'] 288s _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'] 288s _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]] 288s 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']} 288s Adding _model_site.radius_bond, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.label', '_model_site.cartn_xyz'] 288s _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'] 288s _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] 288s 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']} 288s Adding _model_site.radius_contact, found pre-existing names: ['_model_site.symop', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 288s _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'] 288s _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] 288s 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']} 288s Adding _model_site.index, found pre-existing names: ['_model_site.symop', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 288s _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'] 288s _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] 288s 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']} 288s Adding _model_site.mole_index, found pre-existing names: ['_model_site.index', '_model_site.symop', '_model_site.radius_contact', '_model_site.fract_xyz', '_model_site.radius_bond', '_model_site.label', '_model_site.cartn_xyz'] 288s _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] 288s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 288s _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] 288s 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']} 288s Fixing item order for [] 288s 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]} 288s **Updated block: 288s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 288s _chemical_formula.weight: is_value False provide_value False value '132.07' 288s _space_group.crystal_system: is_value False provide_value False value 'monoclinic' 288s _space_group.name_h-m_full: is_value False provide_value False value 'P_1_21/a_1' 288s _space_group.name_hall: is_value False provide_value False value '-p_2yab' 288s _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'] 288s _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]]] 288s _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]]] 288s _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]] 288s _cell.length_a: is_value False provide_value False value '11.520(12)' 288s _cell.length_b: is_value False provide_value False value '11.210(11)' 288s _cell.length_c: is_value False provide_value False value '4.920(5)' 288s _cell.angle_alpha: is_value False provide_value False value '90.00000' 288s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 288s _cell.angle_gamma: is_value False provide_value False value '90.00000' 288s _cell.volume: is_value False provide_value False value '635.3' 288s _cell.formula_units_z: is_value False provide_value False value '4' 288s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 288s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 288s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 288s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 288s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 288s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 288s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 288s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 288s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 288s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 288s Turning [0.74, 0.77, 0.37] into string 288s _atom_type.radius_contact: is_value True provide_value False value [1.99, 2.02, 1.62] 288s Turning [1.99, 2.02, 1.62] into string 288s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 288s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 288s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 288s _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'] 288s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 288s _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'] 288s _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]] 288s _atom_site.type_symbol: is_value False provide_value False value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 288s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _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)'] 288s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 288s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 288s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 288s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 288s _refln.f_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 288s _cell.reciprocal_angle_gamma: is_value True provide_value False value 90.00000000000001 288s Turning 90.00000000000001 into string 288s _atom_sites_cartn_transform.mat_11: is_value True provide_value False value 11.518782234023725 288s Turning 11.518782234023725 into string 288s _atom_sites_cartn_transform.mat_12: is_value True provide_value False value 0.0 288s Turning 0.0 into string 288s _atom_sites_cartn_transform.mat_13: is_value True provide_value False value 0.0 288s Turning 0.0 into string 288s _atom_sites_cartn_transform.mat_21: is_value True provide_value False value 1.8523614607226397e-15 288s Turning 1.8523614607226397e-15 into string 288s _atom_sites_cartn_transform.mat_22: is_value True provide_value False value 11.21 288s Turning 11.21 into string 288s _atom_sites_cartn_transform.mat_23: is_value True provide_value False value 0.0 288s Turning 0.0 into string 288s _atom_sites_cartn_transform.mat_31: is_value True provide_value False value -0.1674987914566007 288s Turning -0.1674987914566007 into string 288s _atom_sites_cartn_transform.mat_32: is_value True provide_value False value 6.864145309220915e-16 288s Turning 6.864145309220915e-16 into string 288s _atom_sites_cartn_transform.mat_33: is_value True provide_value False value 4.92 288s Turning 4.92 into string 288s _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]] 288s _geom.bond_distance_min: is_value True provide_value False value 0.2 288s Turning 0.2 into string 288s _geom.bond_distance_incr: is_value True provide_value False value 0.2 288s Turning 0.2 into string 288s _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'] 288s _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'] 288s _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]] 288s _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]] 288s _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] 288s 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 288s _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] 288s 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 288s _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] 288s Turning [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19] into string 288s _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] 288s Turning [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10] into string 288s 288s _chemical_formula.sum 'C7 H6 O3' 288s _chemical_formula.weight 132.07 288s _space_group.crystal_system monoclinic 288s _space_group.name_H-M_full P_1_21/a_1 288s _space_group.name_Hall -p_2yab 288s loop_ 288s _space_group_symop.operation_xyz 288s _space_group_symop.seitz_matrix 288s _space_group_symop.r 288s _space_group_symop.t 288s '+x,+y,+z' [[1.0 0.0 0.0 0.0] 288s [0.0 1.0 0.0 0.0] 288s [0.0 0.0 1.0 0.0] 288s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 288s [0.0 1.0 0.0] 288s [0.0 0.0 1.0]] [0.0 0.0 0.0] 288s '1/2-x,1/2+y,-z' [[-1.0 0.0 0.0 0.5] 288s [0.0 1.0 0.0 0.5] 288s [0.0 0.0 -1.0 0.0] 288s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 288s [0.0 1.0 0.0] 288s [0.0 0.0 -1.0]] [0.5 0.5 0.0] 288s '-x,-y,-z' [[-1.0 0.0 0.0 0.0] 288s [0.0 -1.0 0.0 0.0] 288s [0.0 0.0 -1.0 0.0] 288s [0.0 0.0 0.0 1.0]] [[-1.0 0.0 0.0] 288s [0.0 -1.0 0.0] 288s [0.0 0.0 -1.0]] [0.0 0.0 0.0] 288s '1/2+x,1/2-y,+z' [[1.0 0.0 0.0 0.5] 288s [0.0 -1.0 0.0 0.5] 288s [0.0 0.0 1.0 0.0] 288s [0.0 0.0 0.0 1.0]] [[1.0 0.0 0.0] 288s [0.0 -1.0 0.0] 288s [0.0 0.0 1.0]] [0.5 0.5 0.0] 288s _cell.length_a 11.520(12) 288s _cell.length_b 11.210(11) 288s _cell.length_c 4.920(5) 288s _cell.angle_alpha 90.00000 288s _cell.angle_beta 90.8331(5) 288s _cell.angle_gamma 90.00000 288s _cell.volume 635.3 288s _cell.formula_units_Z 4 288s _exptl_crystal.density_diffrn 1.444 288s _exptl_crystal.density_meas 1.234 288s _diffrn_radiation.type 'Cu K\a' 288s loop_ 288s _diffrn_radiation_wavelength.id 288s _diffrn_radiation_wavelength.value 288s lambda1 1.5418 288s loop_ 288s _atom_type.symbol 288s _atom_type.oxidation_number 288s _atom_type.atomic_mass 288s _atom_type.number_in_cell 288s _atom_type.radius_bond 288s _atom_type.radius_contact 288s O 0 15.999 12 0.74 1.99 288s C 0 12.011 28 0.77 2.02 288s H 0 1.008 24 0.37 1.62 288s loop_ 288s _atom_type_scat.symbol 288s _atom_type_scat.dispersion_real 288s _atom_type_scat.dispersion_imag 288s _atom_type_scat.source 288s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 288s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 288s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 288s loop_ 288s _atom_site.label 288s _atom_site.fract_x 288s _atom_site.fract_y 288s _atom_site.fract_z 288s _atom_site.U_iso_or_equiv 288s _atom_site.adp_type 288s _atom_site.occupancy 288s _atom_site.fract_xyz 288s _atom_site.type_symbol 288s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 288s [0.5505 0.6374 0.1605] o 288s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 [0.4009 0.5162 0.229] o 288s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 [0.2501 0.5707 0.6014] o 288s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 [0.417 0.693 0.4954] c 288s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 [0.3145 0.6704 0.6425] c 288s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 [0.2789 0.7488 0.8378] c 288s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 [0.3417 0.8529 0.8859] c 288s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 [0.4445 0.8778 0.7425] c 288s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 [0.4797 0.7975 0.5487] c 288s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 [0.4549 0.6092 0.2873] c 288s loop_ 288s _atom_site_aniso.label 288s _atom_site_aniso.U_11 288s _atom_site_aniso.U_22 288s _atom_site_aniso.U_33 288s _atom_site_aniso.U_12 288s _atom_site_aniso.U_13 288s _atom_site_aniso.U_23 288s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 288s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 288s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 288s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 288s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 288s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 288s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 288s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 288s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 288s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 288s loop_ 288s _refln.index_h 288s _refln.index_k 288s _refln.index_l 288s _refln.F_meas 288s _refln.F_calc 288s 0 0 3 26.557 23.993 288s 0 1 1 33.109 32.058 288s 1 1 1 9.008 6.604 288s _cell.reciprocal_angle_gamma 90.00000000000001 288s _atom_sites_cartn_transform.mat_11 11.518782234023725 288s _atom_sites_cartn_transform.mat_12 0.0 288s _atom_sites_cartn_transform.mat_13 0.0 288s _atom_sites_cartn_transform.mat_21 1.8523614607226397e-15 288s _atom_sites_cartn_transform.mat_22 11.21 288s _atom_sites_cartn_transform.mat_23 0.0 288s _atom_sites_cartn_transform.mat_31 -0.1674987914566007 288s _atom_sites_cartn_transform.mat_32 6.864145309220915e-16 288s _atom_sites_cartn_transform.mat_33 4.92 288s _atom_sites_cartn_transform.matrix [[11.518782234023725 0.0 0.0] 288s [1.8523614607226397e-15 11.21 0.0] 288s [-0.1674987914566007 6.864145309220915e-16 288s 4.92]] 288s _geom.bond_distance_min 0.2 288s _geom.bond_distance_incr 0.2 288s loop_ 288s _model_site.label 288s _model_site.symop 288s _model_site.fract_xyz 288s _model_site.Cartn_xyz 288s _model_site.radius_bond 288s _model_site.radius_contact 288s _model_site.index 288s _model_site.mole_index 288s o1 1_555 [0.5505 0.6374 0.1605] [6.34108961983006 288s 7.145254000000001 288s 0.6974519153031418] 0.74 1.99 288s 1 1 288s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 288s 1.3373207997663927] 0.77 2.02 2 1 288s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 288s 1.0595297345050492] 0.74 1.99 3 1 288s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 288s 2.3675210039625982] 0.77 2.02 4 1 288s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 288s 3.1084216300868994] 0.77 2.02 5 1 288s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 288s 2.619254829738269] 0.77 2.02 6 1 288s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 288s 2.9169965522567045] 0.74 1.99 7 1 288s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 288s 4.075260587062755] 0.77 2.02 8 1 288s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 288s 3.578646787197542] 0.77 2.02 9 1 288s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 288s 4.30139366295928] 0.77 2.02 10 1 288s o2 1_555 [0.4009 0.5162 0.229] [4.617879797620111 5.786602000000001 288s 1.0595297345050492] 0.74 1.99 11 2 288s o3 1_555 [0.2501 0.5707 0.6014] [2.8808474367293333 6.397547000000001 288s 2.9169965522567045] 0.74 1.99 12 3 288s c1 1_555 [0.417 0.693 0.4954] [4.803332191587893 7.768530000000001 288s 2.3675210039625982] 0.77 2.02 13 4 288s c2 1_555 [0.3145 0.6704 0.6425] [3.6226570126004614 7.515184000000001 288s 3.1084216300868994] 0.77 2.02 14 5 288s c3 1_555 [0.2789 0.7488 0.8378] [3.2125883650692164 8.394048000000002 288s 4.075260587062755] 0.77 2.02 15 6 288s c4 1_555 [0.3417 0.8529 0.8859] [3.935967889365907 9.561009 288s 4.30139366295928] 0.77 2.02 16 7 288s c5 1_555 [0.4445 0.8778 0.7425] [5.120098703023546 9.840138000000001 288s 3.578646787197542] 0.77 2.02 17 8 288s c6 1_555 [0.4797 0.7975 0.5487] [5.525559837661181 8.939975000000002 288s 2.619254829738269] 0.77 2.02 18 9 288s c7 1_555 [0.4549 0.6092 0.2873] [5.239894038257392 6.829132000000001 290s 1.3373207997663927] 0.77 2.02 19 10 . 290s CIF_CORE3.0.06 is a DDLm dictionary 290s Import mode All applied to following frames 290s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 290s TEMPL_ATTR1.4.08 is a DDLm dictionary 290s Import mode All applied to following frames 290s [] 290s Loopable cats:[] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{} 290s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 290s COM_VAL1.4.05 is a DDLm dictionary 290s Import mode All applied to following frames 290s [] 290s Loopable cats:[] 290s Expansion list:{} 290s Expansion cat/obj values: {} 290s Keys for categories{} 290s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 290s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 290s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 290s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 290s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 290s Doing full dictionary initialisation 290s Target id: _atom_sites_cartn_transform.mat_32 290s Target id: atom_type 290s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 290s typelist = list() 290s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_atom_site.label'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 290s if type not in typelist: 290s typelist = drel_runtime.aug_append(typelist,type) 290s 290s 290s 290s for type in copy(typelist): 290s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 290s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 290s 290s 290s 290s Target id: _diffrn_standard_refln.hkl 290s Found explicit loop category alias: d for diffrn_standard_refln 290s Target id: _geom_hbond.distance_da 290s Found explicit loop category alias: g for geom_hbond 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Target id: _refine_ls.f_calc_precision 290s Target id: _model_site.type_symbol 290s Target id: model_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_type 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_type 290s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 290s atomlist = list() 290s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_atom_site.label'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for __pi1 in __loop_range1: 290s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 290s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 290s 290s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 290s 290s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 290s 290s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 290s 290s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 290s 290s 290s molelist = list() 290s dmin = ciffile['_geom.bond_distance_min'] 290s m = 0 290s n = 0 290s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 290s if m1!=0: 290s continue 290s 290s m = drel_runtime.aug_add(m,1) 290s 290s n = drel_runtime.aug_add(n,1) 290s 290s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 290s 290s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 290s 290s while True: 290s connect = "no" 290s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 290s if m2!=m: 290s continue 290s 290s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 290s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 290s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_space_group_symop.id'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for ns in __loop_range2: 290s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 290s bxyz,tran = Closest( axyz,a2,ciffile) 290s 290s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 290s 290s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 290s 290s if d>dmin and d %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_model_site.label'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range1 = range(len(ciffile[__pycitems[0]])) 290s for i in __loop_range1: 290s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 290s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_model_site.label'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range2 = range(len(ciffile[__pycitems[0]])) 290s for j in __loop_range2: 290s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 290s continue 290s 290s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 290s 290s d1 = numpy.linalg.norm( v1) 290s 290s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 290s continue 290s 290s 290s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 290s 290s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 290s print('names in cat = %s' % repr(__pyallitems)) 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('names in cat -> %s' % repr(__pycitems)) 290s if len(__pycitems)==0: 290s __pydummy = ciffile['_model_site.label'] 290s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 290s print('After category creation, names in cat ->' + repr(__pycitems)) 290s 290s __loop_range3 = range(len(ciffile[__pycitems[0]])) 290s __loop_range3 = [a for a in __loop_range3 if a > j] 290s for k in __loop_range3: 290s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 290s continue 290s 290s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 290s 290s d2 = numpy.linalg.norm( v2) 290s 290s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 290s continue 290s 290s 290s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 290s 290s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 290s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 290s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 290s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 290s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 290s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 290s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 290s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 290s 290s 290s 290s 290s 290s 290s 290s 290s Target id: _space_group_symop.seitz_matrix 290s Target id: _model_site.radius_contact 290s Found explicit loop category alias: m for model_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_type 290s Target id: _refln.b_calc 290s Target id: _atom_site.site_symmetry_multiplicity 290s Found explicit loop category alias: a for atom_site 290s Target id: _cell.reciprocal_orthogonal_matrix 290s Target id: _refln.f_squared_meas_su 290s Target id: _geom_hbond.distance_dh 290s Found explicit loop category alias: g for geom_hbond 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Target id: _cell.volume 290s Found explicit loop category alias: c for cell 290s Target id: _atom_site_aniso.matrix_b 290s Found explicit loop category alias: a for atom_site_aniso 290s Target id: _refln.b_meas 290s Target id: _display_colour.rgb 290s Found explicit loop category alias: c for display_colour 290s Target id: _cell.reciprocal_length_a 290s Target id: _model_site.fract_xyz 290s Found explicit loop category alias: m for model_site 290s Found category used as item tag: subscribing 290s Set sub_subject to atom_site 290s Target id: _refine_diff.density_rms 290s Target id: _cell.reciprocal_metric_tensor 290s Found explicit loop category alias: c for cell 290s Target id: _refln.phase_calc 290s Target id: _cell_measurement_refln.hkl 291s Found explicit loop category alias: c for cell_measurement_refln 291s Target id: _atom_sites_cartn_transform.mat_13 291s Target id: _model_site.radius_bond 291s Found explicit loop category alias: m for model_site 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type 291s Target id: _cell.convert_uiso_to_uij 291s Found explicit loop category alias: c for cell 291s Target id: _refine_diff.density_min 291s Target id: _reflns.limit_max 291s Found explicit loop category alias: t for reflns 291s Target id: _refln.f_calc 291s Target id: _model_site.adp_eigen_system 291s Target id: _refln.f_squared_calc 291s Target id: _refln.f_meas_su 291s Target id: _atom_sites_cartn_transform.mat_21 291s Target id: _diffrn_refln.hkl 291s Found explicit loop category alias: a for diffrn_refln 291s Target id: _refln.a_calc 291s Target id: _cell.orthogonal_matrix 291s Found explicit loop category alias: c for cell 291s Target id: _geom_bond.distance 291s Found explicit loop category alias: b for geom_bond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _refln.f_meas 291s Target id: _atom_site.type_symbol 291s Target id: _refine_ls.r_factor_all 291s Target id: _diffrn_orient_matrix.ubij 291s Found explicit loop category alias: o for diffrn_orient_matrix 291s Target id: _diffrn_reflns_transf_matrix.tij 291s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 291s Target id: _atom_type.number_in_cell 291s Found explicit loop category alias: t for atom_type 291s Target id: _refln.f_squared_meas 291s Target id: _geom_contact.distance 291s Found explicit loop category alias: c for geom_contact 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _atom_type.key 291s Target id: _refln.f_complex 291s Found explicit loop category alias: r for refln 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_type_scat 291s Target id: _atom_sites_fract_transform.vector 291s Found explicit loop category alias: t for atom_sites_fract_transform 291s Target id: _cell.convert_uij_to_betaij 291s Found explicit loop category alias: c for cell 291s Target id: _refine_diff.density_max 291s Target id: _space_group_symop.t 291s Target id: _atom_site.fract_xyz 291s Found explicit loop category alias: a for atom_site 291s Target id: _atom_sites_fract_transform.matrix 291s Found explicit loop category alias: a for atom_sites_fract_transform 291s Target id: _refln.form_factor_table 291s Found explicit loop category alias: r for refln 291s Target id: _exptl_crystal.density_diffrn 291s Target id: _atom_site_aniso.type_symbol 291s Target id: _atom_site.cartn_xyz 291s Found explicit loop category alias: a for atom_site 291s Target id: _atom_type_scat.dispersion_real 291s Found explicit loop category alias: q for atom_type_scat 291s Target id: _atom_sites_cartn_transform.mat_11 291s Target id: _atom_sites_cartn_transform.mat_12 291s Target id: _cell.metric_tensor 291s Found explicit loop category alias: c for cell 291s Target id: _diffrn_orient_refln.hkl 291s Found explicit loop category alias: a for diffrn_orient_refln 291s Target id: _space_group_symop.id 291s Target id: _atom_sites_cartn_transform.mat_31 291s Target id: _diffrn_reflns.limit_min 291s Found explicit loop category alias: t for diffrn_reflns 291s Target id: _cell.vector_b 291s Target id: geom_torsion 291s Syntax error at position 1410, line 16466 token =, value = 291s Surrounding text: .atom_site_label_1 = m1.label 291s .atom_site_label_2 *= m2.label 291s .atom_site_label_3 = m3.label 291s 291s Syntax error in method for geom_torsion; leaving as is 291s ("", 'SyntaxError()') 291s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 291s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 291s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 291s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 291s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 291s tok = call_errorfunc(self.errorfunc, errtoken, self) 291s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 291s r = errorfunc(token) 291s ^^^^^^^^^^^^^^^^ 291s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 291s raise SyntaxError 291s None 291s Target id: _space_group.crystal_system 291s Target id: _atom_type.radius_contact 291s Target id: _geom_hbond.angle_dha 291s Found explicit loop category alias: a for geom_hbond 291s Found category used as item tag: subscribing 291s Set sub_subject to atom_site 291s Target id: _refln.sin_theta_over_lambda 291s Found explicit loop category alias: r for refln 291s Target id: geom_bond 291s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 291s dmin = ciffile['_geom.bond_distance_min'] 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for i in __loop_range1: 291s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for j in __loop_range2: 291s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 291s continue 291s 291s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 291s 291s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 291s continue 291s 291s 291s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 291s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 291s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 291s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s Target id: _cell.reciprocal_angle_alpha 291s Found explicit loop category alias: c for cell 291s Target id: _atom_sites_cartn_transform.mat_23 291s Target id: _model_site.cartn_xyz 291s Found explicit loop category alias: m for model_site 291s Target id: _atom_type_scat.hi_ang_fox_coeffs 291s Found explicit loop category alias: t for atom_type_scat 291s Target id: _atom_type_scat.dispersion 291s Found explicit loop category alias: s for atom_type_scat 291s Target id: _reflns.limit_min 291s Found explicit loop category alias: t for reflns 291s Target id: _exptl_crystal.f_000 291s Target id: geom_contact 291s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range1 = range(len(ciffile[__pycitems[0]])) 291s for __pi1 in __loop_range1: 291s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 291s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 291s 291s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_model_site.label'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range2 = range(len(ciffile[__pycitems[0]])) 291s for __pi2 in __loop_range2: 291s if ciffile["_model_site.symop"][__pi2]!='1_555': 291s continue 291s 291s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 291s 291s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 291s 291s label = ciffile["_model_site.label"][__pi2] 291s 291s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 291s print('names in cat = %s' % repr(__pyallitems)) 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('names in cat -> %s' % repr(__pycitems)) 291s if len(__pycitems)==0: 291s __pydummy = ciffile['_space_group_symop.id'] 291s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 291s print('After category creation, names in cat ->' + repr(__pycitems)) 291s 291s __loop_range3 = range(len(ciffile[__pycitems[0]])) 291s for ns in __loop_range3: 291s 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]) 291s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 291s tran = list( StarList([i,j,k])) 291s bxyz = drel_runtime.drel_add(axyz,tran) 291s 291s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 291s 291s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 291s 291s if dradc: 291s continue 291s 291s 291s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 291s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 291s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 291s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s 291s Target id: _exptl_crystal.colour 291s Target id: _cell.reciprocal_length_b 291s Target id: _space_group_symop.r 291s Target id: _atom_sites_cartn_transform.matrix 291s Target id: _atom_sites_cartn_transform.mat_22 291s Target id: _atom_type_scat.dispersion_imag 291s Found explicit loop category alias: q for atom_type_scat 291s Target id: _cell.vector_c 291s Target id: _cell.reciprocal_angle_beta 291s Found explicit loop category alias: c for cell 291s Target id: _cell.atomic_mass 291s Target id: _atom_site_aniso.matrix_u 291s Found explicit loop category alias: a for atom_site_aniso 291s Target id: _cell.reciprocal_vector_b 291s Found explicit loop category alias: c for cell 291s 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 }"] 291s 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 }'] 291s 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 }"] 291s 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 }"] 291s 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 }"] 291s 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 }'] 291s 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 }'] 291s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 291s def SymKey (s,ciffile): 291s if s=='.': 291s n = 1 291s 291s else: 291s n = int( s[0]) 291s 291s SymKey = n 291s 291s 291s return SymKey 291s 291s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 291s def Closest (v,w,ciffile): 291s d = numpy.subtract(v,w) 291s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 291s 291s Closest = list( [drel_runtime.drel_add(v,t),t]) 291s 291s 291s return Closest 291s 291s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 291s def Symop (n,t,ciffile): 291s d = drel_runtime.drel_add(t,5) 291s 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])) 291s 291s 291s return Symop 291s 291s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 291s def SymLat (s,ciffile): 291s if s[0]==' ': 291s v = StarList([5,5,5]) 291s 291s else: 291s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 291s 291s SymLat = numpy.subtract(v,5) 291s 291s 291s return SymLat 291s 291s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 291s def AtomType (s,ciffile): 291s m = len( s) 291s n = 1 291s 291s if m>1 and s[1] not in '0123456789': 291s n = 2 291s 291s 291s if m>2 and s[2] in '+-': 291s n = 3 291s 291s 291s if m>3 and s[3] in '+-': 291s n = 4 291s 291s 291s AtomType = s[0:n] 291s 291s 291s return AtomType 291s 291s Set sub_subject to space_group_symop 291s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 291s def SymEquiv (c,x,ciffile): 291s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 291s 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)) 291s 291s 291s return SymEquiv 291s 291s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 291s def SeitzFromJones (j,ciffile): 291s joneschrs = "123456xyz/,+- " 291s 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') 291s 291s axis = 0 291s 291s sign = 1 291s 291s inum = 0 291s 291s for i in range(0,numpy.subtract(len( j),1)+1,1): 291s c = j[i] 291s if c not in joneschrs: 291s print( 'illegal char in symmetry xyz') 291s 291s 291s if c==' ': 291s continue 291s 291s 291s if c==',': 291s axis = drel_runtime.aug_add(axis,1) 291s inum = 0 291s 291s sign = 1 291s 291s 291s elif c=='+': 291s sign = drel_runtime.drel_dot(+1,1) 291s 291s elif c=='-': 291s sign = drel_runtime.drel_dot(-1,1) 291s 291s elif c=='x': 291s s[axis,0] = sign 291s 291s elif c=='y': 291s s[axis,1] = sign 291s 291s elif c=='z': 291s s[axis,2] = sign 291s 291s else: 291s if inum==0: 291s m = int( c) 291s 291s if inum==1 and c!='/': 291s print( 'illegal num in symmetry xyz') 291s 291s 291s if inum==2: 291s n = int( c) 291s if n==5: 291s print( 'illegal translation in symmetry xyz') 291s 291s 291s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 291s 291s sign = 1 291s 291s 291s 291s inum = drel_runtime.aug_add(inum,1) 291s 291s 291s 291s 291s 291s SeitzFromJones = s 291s 291s 291s return SeitzFromJones 291s 291s _cell.volume: is_value False provide_value False value '635.3' 291s All recursive calls will set allow_defaults to False 291s Recursion watch: call stack: ['_cell.volume'] 291s Aliases for _cell.volume: [('_cell.volume', ['_cell.volume', '_cell_volume'])] 291s Executing function for _cell.volume: 291s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a'] 291s Aliases for _cell.vector_a: [] 291s Executing function for _cell.vector_a: 291s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix'] 291s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 291s Executing function for _cell.orthogonal_matrix: 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 11.52 and 0.9998942911478927 291s Recursion watch: call stack: ['_cell.volume', '_cell.vector_a', '_cell.orthogonal_matrix', '_cell.reciprocal_angle_gamma'] 291s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 291s Executing function for _cell.reciprocal_angle_gamma: 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 6.123233995736766e-17 and -0.014539825647274367 291s _cell.angle_gamma: is_value False provide_value True value '90.00000' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 1.0 and 0.9998942911478927 291s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 291s Multiply 11.518782234023725 and 1.0 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s Multiply -1 and 11.52 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply -11.52 and 0.9998942911478927 291s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 291s Multiply -11.518782234023725 and -1.6081226496766364e-16 291s _cell.length_b: is_value False provide_value True value '11.210(11)' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s Multiply 11.21 and 1.0 291s _cell.length_a: is_value False provide_value True value '11.520(12)' 291s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 291s Multiply 11.52 and -0.014539825647274367 291s _cell.length_b: is_value False provide_value True value '11.210(11)' 291s _cell.angle_alpha: is_value False provide_value True value '90.00000' 291s Multiply 11.21 and 6.123233995736766e-17 291s _cell.length_c: is_value False provide_value True value '4.920(5)' 291s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 291s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[1., 0., 0.]]) 291s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 291s Recursion watch: call stack: ['_cell.volume', '_cell.vector_b'] 291s Aliases for _cell.vector_b: [] 291s Executing function for _cell.vector_b: 291s _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]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 1., 0.]]) 291s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 291s Recursion watch: call stack: ['_cell.volume', '_cell.vector_c'] 291s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 291s Executing function for _cell.vector_c: 291s _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]] 291s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 291s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 291s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 291s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 293s Multiply array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) and array([55.1532, 0. , 0. ]). 293s Set _cell.volume to derived value 635.2977003095574 293s Result: 635.2977003095574 Target: '635.3' 293s CIF_CORE3.0.06 is a DDLm dictionary 293s Import mode All applied to following frames 293s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 293s TEMPL_ATTR1.4.08 is a DDLm dictionary 293s Import mode All applied to following frames 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 293s COM_VAL1.4.05 is a DDLm dictionary 293s Import mode All applied to following frames 293s [] 293s Loopable cats:[] 293s Expansion list:{} 293s Expansion cat/obj values: {} 293s Keys for categories{} 293s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 293s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 293s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 293s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 293s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 293s Doing full dictionary initialisation 293s Target id: _atom_sites_cartn_transform.mat_32 293s Target id: atom_type 293s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 293s typelist = list() 293s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_atom_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 293s if type not in typelist: 293s typelist = drel_runtime.aug_append(typelist,type) 293s 293s 293s 293s for type in copy(typelist): 293s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 293s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 293s 293s 293s 293s Target id: _diffrn_standard_refln.hkl 293s Found explicit loop category alias: d for diffrn_standard_refln 293s Target id: _geom_hbond.distance_da 293s Found explicit loop category alias: g for geom_hbond 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _refine_ls.f_calc_precision 293s Target id: _model_site.type_symbol 293s Target id: model_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_type 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_type 293s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 293s atomlist = list() 293s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_atom_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 293s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 293s 293s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 293s 293s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 293s 293s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 293s 293s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 293s 293s 293s molelist = list() 293s dmin = ciffile['_geom.bond_distance_min'] 293s m = 0 293s n = 0 293s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 293s if m1!=0: 293s continue 293s 293s m = drel_runtime.aug_add(m,1) 293s 293s n = drel_runtime.aug_add(n,1) 293s 293s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 293s 293s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 293s 293s while True: 293s connect = "no" 293s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 293s if m2!=m: 293s continue 293s 293s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 293s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 293s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_space_group_symop.id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for ns in __loop_range2: 293s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 293s bxyz,tran = Closest( axyz,a2,ciffile) 293s 293s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 293s 293s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 293s 293s if d>dmin and d %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for i in __loop_range1: 293s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for j in __loop_range2: 293s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 293s continue 293s 293s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 293s 293s d1 = numpy.linalg.norm( v1) 293s 293s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 293s continue 293s 293s 293s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 293s 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range3 = range(len(ciffile[__pycitems[0]])) 293s __loop_range3 = [a for a in __loop_range3 if a > j] 293s for k in __loop_range3: 293s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 293s continue 293s 293s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 293s 293s d2 = numpy.linalg.norm( v2) 293s 293s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 293s continue 293s 293s 293s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 293s 293s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 293s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 293s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 293s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 293s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 293s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 293s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 293s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 293s 293s 293s 293s 293s 293s 293s 293s 293s Target id: _space_group_symop.seitz_matrix 293s Target id: _model_site.radius_contact 293s Found explicit loop category alias: m for model_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_type 293s Target id: _refln.b_calc 293s Target id: _atom_site.site_symmetry_multiplicity 293s Found explicit loop category alias: a for atom_site 293s Target id: _cell.reciprocal_orthogonal_matrix 293s Target id: _refln.f_squared_meas_su 293s Target id: _geom_hbond.distance_dh 293s Found explicit loop category alias: g for geom_hbond 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _cell.volume 293s Found explicit loop category alias: c for cell 293s Target id: _atom_site_aniso.matrix_b 293s Found explicit loop category alias: a for atom_site_aniso 293s Target id: _refln.b_meas 293s Target id: _display_colour.rgb 293s Found explicit loop category alias: c for display_colour 293s Target id: _cell.reciprocal_length_a 293s Target id: _model_site.fract_xyz 293s Found explicit loop category alias: m for model_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _refine_diff.density_rms 293s Target id: _cell.reciprocal_metric_tensor 293s Found explicit loop category alias: c for cell 293s Target id: _refln.phase_calc 293s Target id: _cell_measurement_refln.hkl 293s Found explicit loop category alias: c for cell_measurement_refln 293s Target id: _atom_sites_cartn_transform.mat_13 293s Target id: _model_site.radius_bond 293s Found explicit loop category alias: m for model_site 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_type 293s Target id: _cell.convert_uiso_to_uij 293s Found explicit loop category alias: c for cell 293s Target id: _refine_diff.density_min 293s Target id: _reflns.limit_max 293s Found explicit loop category alias: t for reflns 293s Target id: _refln.f_calc 293s Target id: _model_site.adp_eigen_system 293s Target id: _refln.f_squared_calc 293s Target id: _refln.f_meas_su 293s Target id: _atom_sites_cartn_transform.mat_21 293s Target id: _diffrn_refln.hkl 293s Found explicit loop category alias: a for diffrn_refln 293s Target id: _refln.a_calc 293s Target id: _cell.orthogonal_matrix 293s Found explicit loop category alias: c for cell 293s Target id: _geom_bond.distance 293s Found explicit loop category alias: b for geom_bond 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _refln.f_meas 293s Target id: _atom_site.type_symbol 293s Target id: _refine_ls.r_factor_all 293s Target id: _diffrn_orient_matrix.ubij 293s Found explicit loop category alias: o for diffrn_orient_matrix 293s Target id: _diffrn_reflns_transf_matrix.tij 293s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 293s Target id: _atom_type.number_in_cell 293s Found explicit loop category alias: t for atom_type 293s Target id: _refln.f_squared_meas 293s Target id: _geom_contact.distance 293s Found explicit loop category alias: c for geom_contact 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _atom_type.key 293s Target id: _refln.f_complex 293s Found explicit loop category alias: r for refln 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_type_scat 293s Target id: _atom_sites_fract_transform.vector 293s Found explicit loop category alias: t for atom_sites_fract_transform 293s Target id: _cell.convert_uij_to_betaij 293s Found explicit loop category alias: c for cell 293s Target id: _refine_diff.density_max 293s Target id: _space_group_symop.t 293s Target id: _atom_site.fract_xyz 293s Found explicit loop category alias: a for atom_site 293s Target id: _atom_sites_fract_transform.matrix 293s Found explicit loop category alias: a for atom_sites_fract_transform 293s Target id: _refln.form_factor_table 293s Found explicit loop category alias: r for refln 293s Target id: _exptl_crystal.density_diffrn 293s Target id: _atom_site_aniso.type_symbol 293s Target id: _atom_site.cartn_xyz 293s Found explicit loop category alias: a for atom_site 293s Target id: _atom_type_scat.dispersion_real 293s Found explicit loop category alias: q for atom_type_scat 293s Target id: _atom_sites_cartn_transform.mat_11 293s Target id: _atom_sites_cartn_transform.mat_12 293s Target id: _cell.metric_tensor 293s Found explicit loop category alias: c for cell 293s Target id: _diffrn_orient_refln.hkl 293s Found explicit loop category alias: a for diffrn_orient_refln 293s Target id: _space_group_symop.id 293s Target id: _atom_sites_cartn_transform.mat_31 293s Target id: _diffrn_reflns.limit_min 293s Found explicit loop category alias: t for diffrn_reflns 293s Target id: _cell.vector_b 293s Target id: geom_torsion 293s Syntax error at position 1410, line 22520 token =, value = 293s Surrounding text: .atom_site_label_1 = m1.label 293s .atom_site_label_2 *= m2.label 293s .atom_site_label_3 = m3.label 293s 293s Syntax error in method for geom_torsion; leaving as is 293s ("", 'SyntaxError()') 293s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 293s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 293s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 293s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 293s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 293s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 293s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 293s tok = call_errorfunc(self.errorfunc, errtoken, self) 293s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 293s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 293s r = errorfunc(token) 293s ^^^^^^^^^^^^^^^^ 293s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 293s raise SyntaxError 293s None 293s Target id: _space_group.crystal_system 293s Target id: _atom_type.radius_contact 293s Target id: _geom_hbond.angle_dha 293s Found explicit loop category alias: a for geom_hbond 293s Found category used as item tag: subscribing 293s Set sub_subject to atom_site 293s Target id: _refln.sin_theta_over_lambda 293s Found explicit loop category alias: r for refln 293s Target id: geom_bond 293s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 293s dmin = ciffile['_geom.bond_distance_min'] 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for i in __loop_range1: 293s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for j in __loop_range2: 293s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 293s continue 293s 293s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 293s 293s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 293s continue 293s 293s 293s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 293s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 293s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 293s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 293s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 293s 293s 293s 293s 293s 293s 293s Target id: _cell.reciprocal_angle_alpha 293s Found explicit loop category alias: c for cell 293s Target id: _atom_sites_cartn_transform.mat_23 293s Target id: _model_site.cartn_xyz 293s Found explicit loop category alias: m for model_site 293s Target id: _atom_type_scat.hi_ang_fox_coeffs 293s Found explicit loop category alias: t for atom_type_scat 293s Target id: _atom_type_scat.dispersion 293s Found explicit loop category alias: s for atom_type_scat 293s Target id: _reflns.limit_min 293s Found explicit loop category alias: t for reflns 293s Target id: _exptl_crystal.f_000 293s Target id: geom_contact 293s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range1 = range(len(ciffile[__pycitems[0]])) 293s for __pi1 in __loop_range1: 293s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 293s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 293s 293s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_model_site.label'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range2 = range(len(ciffile[__pycitems[0]])) 293s for __pi2 in __loop_range2: 293s if ciffile["_model_site.symop"][__pi2]!='1_555': 293s continue 293s 293s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 293s 293s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 293s 293s label = ciffile["_model_site.label"][__pi2] 293s 293s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 293s print('names in cat = %s' % repr(__pyallitems)) 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('names in cat -> %s' % repr(__pycitems)) 293s if len(__pycitems)==0: 293s __pydummy = ciffile['_space_group_symop.id'] 293s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 293s print('After category creation, names in cat ->' + repr(__pycitems)) 293s 293s __loop_range3 = range(len(ciffile[__pycitems[0]])) 293s for ns in __loop_range3: 293s 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]) 293s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 293s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 293s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 293s tran = list( StarList([i,j,k])) 293s bxyz = drel_runtime.drel_add(axyz,tran) 293s 293s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 293s 293s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 293s 293s if dradc: 293s continue 293s 293s 293s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 293s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 293s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 293s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 293s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 293s 293s 293s 293s 293s 293s 293s 293s 293s 293s 293s 293s 293s Target id: _exptl_crystal.colour 293s Target id: _cell.reciprocal_length_b 293s Target id: _space_group_symop.r 293s Target id: _atom_sites_cartn_transform.matrix 293s Target id: _atom_sites_cartn_transform.mat_22 293s Target id: _atom_type_scat.dispersion_imag 293s Found explicit loop category alias: q for atom_type_scat 293s Target id: _cell.vector_c 293s Target id: _cell.reciprocal_angle_beta 293s Found explicit loop category alias: c for cell 293s Target id: _cell.atomic_mass 293s Target id: _atom_site_aniso.matrix_u 293s Found explicit loop category alias: a for atom_site_aniso 293s Target id: _cell.reciprocal_vector_b 293s Found explicit loop category alias: c for cell 293s 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 }"] 293s 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 }'] 293s 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 }"] 293s 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 }"] 293s 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 }"] 293s 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 }'] 295s 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 }']. 295s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 295s def SymKey (s,ciffile): 295s if s=='.': 295s n = 1 295s 295s else: 295s n = int( s[0]) 295s 295s SymKey = n 295s 295s 295s return SymKey 295s 295s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 295s def Closest (v,w,ciffile): 295s d = numpy.subtract(v,w) 295s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 295s 295s Closest = list( [drel_runtime.drel_add(v,t),t]) 295s 295s 295s return Closest 295s 295s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 295s def Symop (n,t,ciffile): 295s d = drel_runtime.drel_add(t,5) 295s 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])) 295s 295s 295s return Symop 295s 295s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 295s def SymLat (s,ciffile): 295s if s[0]==' ': 295s v = StarList([5,5,5]) 295s 295s else: 295s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 295s 295s SymLat = numpy.subtract(v,5) 295s 295s 295s return SymLat 295s 295s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 295s def AtomType (s,ciffile): 295s m = len( s) 295s n = 1 295s 295s if m>1 and s[1] not in '0123456789': 295s n = 2 295s 295s 295s if m>2 and s[2] in '+-': 295s n = 3 295s 295s 295s if m>3 and s[3] in '+-': 295s n = 4 295s 295s 295s AtomType = s[0:n] 295s 295s 295s return AtomType 295s 295s Set sub_subject to space_group_symop 295s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 295s def SymEquiv (c,x,ciffile): 295s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 295s 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)) 295s 295s 295s return SymEquiv 295s 295s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 295s def SeitzFromJones (j,ciffile): 295s joneschrs = "123456xyz/,+- " 295s 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') 295s 295s axis = 0 295s 295s sign = 1 295s 295s inum = 0 295s 295s for i in range(0,numpy.subtract(len( j),1)+1,1): 295s c = j[i] 295s if c not in joneschrs: 295s print( 'illegal char in symmetry xyz') 295s 295s 295s if c==' ': 295s continue 295s 295s 295s if c==',': 295s axis = drel_runtime.aug_add(axis,1) 295s inum = 0 295s 295s sign = 1 295s 295s 295s elif c=='+': 295s sign = drel_runtime.drel_dot(+1,1) 295s 295s elif c=='-': 295s sign = drel_runtime.drel_dot(-1,1) 295s 295s elif c=='x': 295s s[axis,0] = sign 295s 295s elif c=='y': 295s s[axis,1] = sign 295s 295s elif c=='z': 295s s[axis,2] = sign 295s 295s else: 295s if inum==0: 295s m = int( c) 295s 295s if inum==1 and c!='/': 295s print( 'illegal num in symmetry xyz') 295s 295s 295s if inum==2: 295s n = int( c) 295s if n==5: 295s print( 'illegal translation in symmetry xyz') 295s 295s 295s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 295s 295s sign = 1 295s 295s 295s 295s inum = drel_runtime.aug_add(inum,1) 295s 295s 295s 295s 295s 295s SeitzFromJones = s 295s 295s 295s return SeitzFromJones 295s 295s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 295s All recursive calls will set allow_defaults to False 295s Recursion watch: call stack: ['_exptl_crystal.density_diffrn'] 295s Aliases for _exptl_crystal.density_diffrn: [('_exptl_crystal.density_diffrn', ['_exptl_crystal.density_diffrn', '_exptl_crystal_density_diffrn'])] 295s Executing function for _exptl_crystal.density_diffrn: 295s Recursion watch: call stack: ['_exptl_crystal.density_diffrn', '_cell.atomic_mass'] 295s Aliases for _cell.atomic_mass: [('_cell.atomic_mass', ['_cell.atomic_mass'])] 295s Executing function for _cell.atomic_mass: 295s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 295s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 295s _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'] 295s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 295s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 295s Multiply 12.0 and 15.999 295s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 295s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 295s Multiply 28.0 and 12.011 295s _atom_type.number_in_cell: is_value False provide_value True value ['12', '28', '24'] 295s _atom_type.atomic_mass: is_value False provide_value True value ['15.999', '12.011', '1.008'] 295s Multiply 24.0 and 1.008 295s Set _cell.atomic_mass to derived value 552.488 295s Multiply 1.6605 and 552.488 295s _cell.volume: is_value False provide_value True value '635.3' 295s Set _exptl_crystal.density_diffrn to derived value 1.4440521391468601 295s Result: 1.4440521391468601 Target: '1.444' 295s CIF_CORE3.0.06 is a DDLm dictionary 295s Import mode All applied to following frames 295s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 295s TEMPL_ATTR1.4.08 is a DDLm dictionary 295s Import mode All applied to following frames 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 295s COM_VAL1.4.05 is a DDLm dictionary 295s Import mode All applied to following frames 295s [] 295s Loopable cats:[] 295s Expansion list:{} 295s Expansion cat/obj values: {} 295s Keys for categories{} 295s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 295s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 295s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 295s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 295s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 295s Doing full dictionary initialisation 295s Target id: _atom_sites_cartn_transform.mat_32 295s Target id: atom_type 295s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 295s typelist = list() 295s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_atom_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 295s if type not in typelist: 295s typelist = drel_runtime.aug_append(typelist,type) 295s 295s 295s 295s for type in copy(typelist): 295s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 295s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 295s 295s 295s 295s Target id: _diffrn_standard_refln.hkl 295s Found explicit loop category alias: d for diffrn_standard_refln 295s Target id: _geom_hbond.distance_da 295s Found explicit loop category alias: g for geom_hbond 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_site 295s Target id: _refine_ls.f_calc_precision 295s Target id: _model_site.type_symbol 295s Target id: model_site 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s Found category used as item tag: subscribing 295s Set sub_subject to atom_type 295s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 295s atomlist = list() 295s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_atom_site.label'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range1 = range(len(ciffile[__pycitems[0]])) 295s for __pi1 in __loop_range1: 295s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 295s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 295s 295s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 295s 295s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 295s 295s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 295s 295s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 295s 295s 295s molelist = list() 295s dmin = ciffile['_geom.bond_distance_min'] 295s m = 0 295s n = 0 295s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 295s if m1!=0: 295s continue 295s 295s m = drel_runtime.aug_add(m,1) 295s 295s n = drel_runtime.aug_add(n,1) 295s 295s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 295s 295s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 295s 295s while True: 295s connect = "no" 295s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 295s if m2!=m: 295s continue 295s 295s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 295s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 295s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 295s print('names in cat = %s' % repr(__pyallitems)) 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('names in cat -> %s' % repr(__pycitems)) 295s if len(__pycitems)==0: 295s __pydummy = ciffile['_space_group_symop.id'] 295s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 295s print('After category creation, names in cat ->' + repr(__pycitems)) 295s 295s __loop_range2 = range(len(ciffile[__pycitems[0]])) 295s for ns in __loop_range2: 295s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 295s bxyz,tran = Closest( axyz,a2,ciffile) 295s 295s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 295s 295s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 295s 295s if d>dmin and d %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for i in __loop_range1: 296s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for j in __loop_range2: 296s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 296s continue 296s 296s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 296s 296s d1 = numpy.linalg.norm( v1) 296s 296s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 296s continue 296s 296s 296s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 296s 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range3 = range(len(ciffile[__pycitems[0]])) 296s __loop_range3 = [a for a in __loop_range3 if a > j] 296s for k in __loop_range3: 296s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 296s continue 296s 296s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 296s 296s d2 = numpy.linalg.norm( v2) 296s 296s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 296s continue 296s 296s 296s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 296s 296s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 296s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 296s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 296s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 296s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 296s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 296s 296s 296s 296s 296s 296s 296s 296s 296s Target id: _space_group_symop.seitz_matrix 296s Target id: _model_site.radius_contact 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s Target id: _refln.b_calc 296s Target id: _atom_site.site_symmetry_multiplicity 296s Found explicit loop category alias: a for atom_site 296s Target id: _cell.reciprocal_orthogonal_matrix 296s Target id: _refln.f_squared_meas_su 296s Target id: _geom_hbond.distance_dh 296s Found explicit loop category alias: g for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _cell.volume 296s Found explicit loop category alias: c for cell 296s Target id: _atom_site_aniso.matrix_b 296s Found explicit loop category alias: a for atom_site_aniso 296s Target id: _refln.b_meas 296s Target id: _display_colour.rgb 296s Found explicit loop category alias: c for display_colour 296s Target id: _cell.reciprocal_length_a 296s Target id: _model_site.fract_xyz 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _refine_diff.density_rms 296s Target id: _cell.reciprocal_metric_tensor 296s Found explicit loop category alias: c for cell 296s Target id: _refln.phase_calc 296s Target id: _cell_measurement_refln.hkl 296s Found explicit loop category alias: c for cell_measurement_refln 296s Target id: _atom_sites_cartn_transform.mat_13 296s Target id: _model_site.radius_bond 296s Found explicit loop category alias: m for model_site 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type 296s Target id: _cell.convert_uiso_to_uij 296s Found explicit loop category alias: c for cell 296s Target id: _refine_diff.density_min 296s Target id: _reflns.limit_max 296s Found explicit loop category alias: t for reflns 296s Target id: _refln.f_calc 296s Target id: _model_site.adp_eigen_system 296s Target id: _refln.f_squared_calc 296s Target id: _refln.f_meas_su 296s Target id: _atom_sites_cartn_transform.mat_21 296s Target id: _diffrn_refln.hkl 296s Found explicit loop category alias: a for diffrn_refln 296s Target id: _refln.a_calc 296s Target id: _cell.orthogonal_matrix 296s Found explicit loop category alias: c for cell 296s Target id: _geom_bond.distance 296s Found explicit loop category alias: b for geom_bond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _refln.f_meas 296s Target id: _atom_site.type_symbol 296s Target id: _refine_ls.r_factor_all 296s Target id: _diffrn_orient_matrix.ubij 296s Found explicit loop category alias: o for diffrn_orient_matrix 296s Target id: _diffrn_reflns_transf_matrix.tij 296s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 296s Target id: _atom_type.number_in_cell 296s Found explicit loop category alias: t for atom_type 296s Target id: _refln.f_squared_meas 296s Target id: _geom_contact.distance 296s Found explicit loop category alias: c for geom_contact 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _atom_type.key 296s Target id: _refln.f_complex 296s Found explicit loop category alias: r for refln 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_type_scat 296s Target id: _atom_sites_fract_transform.vector 296s Found explicit loop category alias: t for atom_sites_fract_transform 296s Target id: _cell.convert_uij_to_betaij 296s Found explicit loop category alias: c for cell 296s Target id: _refine_diff.density_max 296s Target id: _space_group_symop.t 296s Target id: _atom_site.fract_xyz 296s Found explicit loop category alias: a for atom_site 296s Target id: _atom_sites_fract_transform.matrix 296s Found explicit loop category alias: a for atom_sites_fract_transform 296s Target id: _refln.form_factor_table 296s Found explicit loop category alias: r for refln 296s Target id: _exptl_crystal.density_diffrn 296s Target id: _atom_site_aniso.type_symbol 296s Target id: _atom_site.cartn_xyz 296s Found explicit loop category alias: a for atom_site 296s Target id: _atom_type_scat.dispersion_real 296s Found explicit loop category alias: q for atom_type_scat 296s Target id: _atom_sites_cartn_transform.mat_11 296s Target id: _atom_sites_cartn_transform.mat_12 296s Target id: _cell.metric_tensor 296s Found explicit loop category alias: c for cell 296s Target id: _diffrn_orient_refln.hkl 296s Found explicit loop category alias: a for diffrn_orient_refln 296s Target id: _space_group_symop.id 296s Target id: _atom_sites_cartn_transform.mat_31 296s Target id: _diffrn_reflns.limit_min 296s Found explicit loop category alias: t for diffrn_reflns 296s Target id: _cell.vector_b 296s Target id: geom_torsion 296s Syntax error at position 1410, line 28574 token =, value = 296s Surrounding text: .atom_site_label_1 = m1.label 296s .atom_site_label_2 *= m2.label 296s .atom_site_label_3 = m3.label 296s 296s Syntax error in method for geom_torsion; leaving as is 296s ("", 'SyntaxError()') 296s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 296s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 296s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 296s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 296s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 296s tok = call_errorfunc(self.errorfunc, errtoken, self) 296s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 296s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 296s r = errorfunc(token) 296s ^^^^^^^^^^^^^^^^ 296s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 296s raise SyntaxError 296s None 296s Target id: _space_group.crystal_system 296s Target id: _atom_type.radius_contact 296s Target id: _geom_hbond.angle_dha 296s Found explicit loop category alias: a for geom_hbond 296s Found category used as item tag: subscribing 296s Set sub_subject to atom_site 296s Target id: _refln.sin_theta_over_lambda 296s Found explicit loop category alias: r for refln 296s Target id: geom_bond 296s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 296s dmin = ciffile['_geom.bond_distance_min'] 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for i in __loop_range1: 296s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for j in __loop_range2: 296s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 296s continue 296s 296s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 296s 296s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 296s continue 296s 296s 296s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 296s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 296s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 296s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 296s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 296s 296s 296s 296s 296s 296s 296s Target id: _cell.reciprocal_angle_alpha 296s Found explicit loop category alias: c for cell 296s Target id: _atom_sites_cartn_transform.mat_23 296s Target id: _model_site.cartn_xyz 296s Found explicit loop category alias: m for model_site 296s Target id: _atom_type_scat.hi_ang_fox_coeffs 296s Found explicit loop category alias: t for atom_type_scat 296s Target id: _atom_type_scat.dispersion 296s Found explicit loop category alias: s for atom_type_scat 296s Target id: _reflns.limit_min 296s Found explicit loop category alias: t for reflns 296s Target id: _exptl_crystal.f_000 296s Target id: geom_contact 296s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range1 = range(len(ciffile[__pycitems[0]])) 296s for __pi1 in __loop_range1: 296s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 296s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 296s 296s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_model_site.label'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range2 = range(len(ciffile[__pycitems[0]])) 296s for __pi2 in __loop_range2: 296s if ciffile["_model_site.symop"][__pi2]!='1_555': 296s continue 296s 296s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 296s 296s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 296s 296s label = ciffile["_model_site.label"][__pi2] 296s 296s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 296s print('names in cat = %s' % repr(__pyallitems)) 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('names in cat -> %s' % repr(__pycitems)) 296s if len(__pycitems)==0: 296s __pydummy = ciffile['_space_group_symop.id'] 296s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 296s print('After category creation, names in cat ->' + repr(__pycitems)) 296s 296s __loop_range3 = range(len(ciffile[__pycitems[0]])) 296s for ns in __loop_range3: 296s 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]) 296s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 296s tran = list( StarList([i,j,k])) 296s bxyz = drel_runtime.drel_add(axyz,tran) 296s 296s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 296s 296s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 296s 296s if dradc: 296s continue 296s 296s 296s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 296s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 296s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 296s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 296s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s 296s Target id: _exptl_crystal.colour 296s Target id: _cell.reciprocal_length_b 296s Target id: _space_group_symop.r 296s Target id: _atom_sites_cartn_transform.matrix 296s Target id: _atom_sites_cartn_transform.mat_22 296s Target id: _atom_type_scat.dispersion_imag 296s Found explicit loop category alias: q for atom_type_scat 296s Target id: _cell.vector_c 296s Target id: _cell.reciprocal_angle_beta 296s Found explicit loop category alias: c for cell 296s Target id: _cell.atomic_mass 296s Target id: _atom_site_aniso.matrix_u 296s Found explicit loop category alias: a for atom_site_aniso 296s Target id: _cell.reciprocal_vector_b 296s Found explicit loop category alias: c for cell 296s 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 }"] 296s 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 }'] 296s 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 }"] 296s 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 }"] 296s 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 }"] 296s 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 }'] 296s 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 }'] 296s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 296s def SymKey (s,ciffile): 296s if s=='.': 296s n = 1 296s 296s else: 296s n = int( s[0]) 296s 296s SymKey = n 296s 296s 296s return SymKey 296s 296s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 296s def Closest (v,w,ciffile): 296s d = numpy.subtract(v,w) 296s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 296s 296s Closest = list( [drel_runtime.drel_add(v,t),t]) 296s 296s 296s return Closest 296s 296s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 296s def Symop (n,t,ciffile): 296s d = drel_runtime.drel_add(t,5) 296s 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])) 296s 296s 296s return Symop 296s 296s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 296s def SymLat (s,ciffile): 296s if s[0]==' ': 296s v = StarList([5,5,5]) 296s 296s else: 296s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 296s 296s SymLat = numpy.subtract(v,5) 296s 296s 296s return SymLat 296s 296s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 296s def AtomType (s,ciffile): 296s m = len( s) 296s n = 1 296s 296s if m>1 and s[1] not in '0123456789': 296s n = 2 296s 296s 296s if m>2 and s[2] in '+-': 296s n = 3 296s 296s 296s if m>3 and s[3] in '+-': 296s n = 4 296s 296s 296s AtomType = s[0:n] 296s 296s 296s return AtomType 296s 296s Set sub_subject to space_group_symop 296s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 296s def SymEquiv (c,x,ciffile): 296s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 296s 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)) 296s 296s 296s return SymEquiv 296s 296s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 296s def SeitzFromJones (j,ciffile): 296s joneschrs = "123456xyz/,+- " 296s 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') 296s 296s axis = 0 296s 296s sign = 1 296s 296s inum = 0 296s 296s for i in range(0,numpy.subtract(len( j),1)+1,1): 296s c = j[i] 296s if c not in joneschrs: 296s print( 'illegal char in symmetry xyz') 296s 296s 296s if c==' ': 296s continue 296s 296s 296s if c==',': 296s axis = drel_runtime.aug_add(axis,1) 296s inum = 0 296s 296s sign = 1 296s 296s 296s elif c=='+': 296s sign = drel_runtime.drel_dot(+1,1) 296s 296s elif c=='-': 296s sign = drel_runtime.drel_dot(-1,1) 296s 296s elif c=='x': 296s s[axis,0] = sign 296s 296s elif c=='y': 296s s[axis,1] = sign 296s 296s elif c=='z': 296s s[axis,2] = sign 296s 296s else: 296s if inum==0: 296s m = int( c) 296s 296s if inum==1 and c!='/': 296s print( 'illegal num in symmetry xyz') 296s 296s 296s if inum==2: 296s n = int( c) 296s if n==5: 296s print( 'illegal translation in symmetry xyz') 296s 296s 296s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 296s 296s sign = 1 296s 296s 296s 296s inum = drel_runtime.aug_add(inum,1) 296s 296s 296s 296s 296s 296s SeitzFromJones = s 296s 296s 296s return SeitzFromJones 296s 296s _model_site.adp_eigen_system: is_value False provide_value True value ['?', '?'] 296s All recursive calls will set allow_defaults to False 296s Recursion watch: call stack: ['_model_site.adp_eigen_system'] 296s Aliases for _model_site.adp_eigen_system: [] 296s Executing function for _model_site.adp_eigen_system: 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta'] 296s Aliases for _model_site.adp_matrix_beta: [('_model_site.adp_matrix_beta', ['_model_site.adp_matrix_beta'])] 296s Executing function for _model_site.adp_matrix_beta: 296s _model_site.label: is_value False provide_value True value ['o1', 'o2'] 296s _model_site.symop: is_value False provide_value True value ['1_555', '1_555'] 296s Function passed variables 'o1' '1_555' 296s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 296s _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'] 296s Keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s Keyed packet: ['o1', 0.029, 0.033, 0.043, -0.008, 0.017, -0.007] 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.id'] 296s Aliases for _space_group_symop.id: [('_space_group_symop.id', ['_space_group_symop.id', '_space_group_symop_id', '_symmetry_equiv.pos_site_id'])] 296s Executing function for _space_group_symop.id: 296s _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'] 296s Function passed variables 0 296s Function passed variables 1 296s Function passed variables 2 296s Function passed variables 3 296s Adding _space_group_symop.id, found pre-existing names: ['_space_group_symop.operation_xyz'] 296s _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'] 296s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 296s 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']} 296s Set _space_group_symop.id to derived value [1, 2, 3, 4] 296s Test key is [1, 2, 3, 4] 296s Getting packet for key 1 296s _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'] 296s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 296s Keyed packet: ['+x,+y,+z', 1] 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R'] 296s Aliases for _space_group_symop.R: [] 296s Executing function for _space_group_symop.R: 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.R', '_space_group_symop.seitz_matrix'] 296s Aliases for _space_group_symop.seitz_matrix: [] 296s Executing function for _space_group_symop.seitz_matrix: 296s _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'] 296s Function passed variables '+x,+y,+z' 296s Multiply 1 and 1 296s Multiply 1 and 1 296s Multiply 1 and 1 296s Function passed variables '1/2-x,1/2+y,-z' 296s Multiply 1 and 1 296s Multiply -1 and 1 296s Multiply 1 and 1 296s Multiply 1 and 1 296s Multiply -1 and 1 296s Function passed variables '-x,-y,-z' 296s Multiply -1 and 1 296s Multiply -1 and 1 296s Multiply -1 and 1 296s Function passed variables '1/2+x,1/2-y,+z' 296s Multiply 1 and 1 296s Multiply 1 and 1 296s Multiply 1 and 1 296s Multiply -1 and 1 296s Multiply 1 and 1 296s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz', '_space_group_symop.id'] 296s _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'] 296s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 296s 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']} 296s 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]]] 296s 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]] 296s 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]] 296s 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]] 296s 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]] 296s Adding _space_group_symop.R, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id'] 296s _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]]] 296s _space_group_symop.R: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 296s 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']} 296s _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'] 296s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 296s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 296s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 296s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 296s [0., 1., 0., 0.], 296s [0., 0., 1., 0.], 296s [0., 0., 0., 1.]]), array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]])] 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta'] 296s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 296s Executing function for _atom_site.tensor_beta: 296s _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)'] 296s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 296s Function passed variables 'o1' 'uani' 0.035 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 296s Aliases for _atom_site_aniso.matrix_u: [] 296s Executing function for _atom_site_aniso.matrix_u: 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 296s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 296s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 296s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 296s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 296s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 296s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 296s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 296s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 296s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 296s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 296s _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)'] 296s _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]]] 296s 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']} 296s 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]]] 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 296s Aliases for _cell.convert_uij_to_betaij: [] 296s Executing function for _cell.convert_uij_to_betaij: 296s Multiply 1.4142 and 3.141592653589793 296s 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'] 296s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 296s Executing function for _cell.reciprocal_length_a: 296s 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'] 296s Aliases for _cell.reciprocal_vector_a: [] 296s Executing function for _cell.reciprocal_vector_a: 296s 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'] 296s Aliases for _cell.vector_b: [] 296s Executing function for _cell.vector_b: 296s 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'] 296s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 296s Executing function for _cell.orthogonal_matrix: 296s _cell.length_a: is_value False provide_value True value '11.520(12)' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 11.52 and 0.9998942911478927 296s 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'] 296s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 296s Executing function for _cell.reciprocal_angle_gamma: 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 6.123233995736766e-17 and -0.014539825647274367 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 1.0 and 0.9998942911478927 296s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 296s Multiply 11.518782234023725 and 1.0 296s _cell.length_a: is_value False provide_value True value '11.520(12)' 296s Multiply -1 and 11.52 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply -11.52 and 0.9998942911478927 296s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 296s Multiply -11.518782234023725 and -1.6081226496766364e-16 296s _cell.length_b: is_value False provide_value True value '11.210(11)' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s Multiply 11.21 and 1.0 296s _cell.length_a: is_value False provide_value True value '11.520(12)' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s Multiply 11.52 and -0.014539825647274367 296s _cell.length_b: is_value False provide_value True value '11.210(11)' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s Multiply 11.21 and 6.123233995736766e-17 296s _cell.length_c: is_value False provide_value True value '4.920(5)' 296s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 296s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 296s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 296s 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'] 296s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 296s Executing function for _cell.vector_c: 296s _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]] 296s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 296s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 296s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 296s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 296s _cell.volume: is_value False provide_value True value '635.3' 296s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 296s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 296s 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'] 296s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 296s Executing function for _cell.reciprocal_length_b: 296s 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'] 296s Aliases for _cell.reciprocal_vector_b: [] 296s Executing function for _cell.reciprocal_vector_b: 296s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 296s 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'] 296s Aliases for _cell.vector_a: [] 296s Executing function for _cell.vector_a: 296s _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]] 296s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 296s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 296s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 296s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 296s _cell.volume: is_value False provide_value True value '635.3' 296s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 296s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 296s 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'] 296s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 296s Executing function for _cell.reciprocal_length_c: 296s 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'] 296s Aliases for _cell.reciprocal_vector_c: [] 296s Executing function for _cell.reciprocal_vector_c: 296s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 296s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 296s _cell.volume: is_value False provide_value True value '635.3' 296s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 296s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 296s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 296s [0. , 0.08920574, 0. ], 296s [0. , 0. , 0.20327278]]) 296s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Multiply matrix([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 296s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 296s [-0.00317061, 0.01307879, -0.00277429], 296s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'o2' 'uiso' 0.033 None 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 296s Aliases for _cell.convert_uiso_to_uij: [] 296s Executing function for _cell.convert_uiso_to_uij: 296s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 296s 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'] 296s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 296s Executing function for _cell.reciprocal_angle_beta: 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s Multiply 1.0 and 1.0 296s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 296s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 296s 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'] 296s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 296s Executing function for _cell.reciprocal_angle_alpha: 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s Multiply -0.014539825647274367 and 6.123233995736766e-17 296s _cell.angle_alpha: is_value False provide_value True value '90.00000' 296s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 296s _cell.angle_gamma: is_value False provide_value True value '90.00000' 296s Multiply 0.9998942911478927 and 1.0 296s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 296s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 296s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 296s 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]] 296s 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]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 296s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 296s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 296s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 296s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 296s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'o3' 'uani' 0.043 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 296s [-0.003, 0.033, -0.007], 296s [ 0.018, -0.007, 0.064]]) 296s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 296s [-0.00118898, 0.01307879, -0.00277429], 296s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c1' 'uani' 0.029 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 296s [ 0. , 0.036, -0.004], 296s [ 0.005, -0.004, 0.023]]) 296s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 296s [ 0. , 0.01426777, -0.00158531], 296s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c2' 'uani' 0.031 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 296s [ 0.003, 0.032, -0.007], 296s [ 0.003, -0.007, 0.035]]) 296s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 296s [ 0.00118898, 0.01268246, -0.00277429], 296s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c3' 'uani' 0.04 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 296s [ 0.011, 0.041, -0.01 ], 296s [ 0.003, -0.01 , 0.035]]) 296s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 296s [ 0.0043596 , 0.0162494 , -0.00396327], 296s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c4' 'uani' 0.045 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 296s [ 0.014, 0.034, -0.01 ], 296s [-0.006, -0.01 , 0.045]]) 296s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 296s [ 0.00554858, 0.01347511, -0.00396327], 296s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c5' 'uani' 0.045 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 296s [ 0.011, 0.042, -0.01 ], 296s [-0.002, -0.01 , 0.035]]) 296s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 296s [ 0.0043596 , 0.01664573, -0.00396327], 296s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c6' 'uani' 0.038 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 296s [ 0.003, 0.026, -0.005], 296s [-0.002, -0.005, 0.044]]) 296s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 296s [ 0.00118898, 0.0103045 , -0.00198163], 296s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Function passed variables 'c7' 'uani' 0.029 None 296s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 296s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 296s _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)'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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]]] 296s _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]] 296s Multiply array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 296s [ 0.005, 0.028, -0.002], 296s [ 0.006, -0.002, 0.031]]) 296s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 296s [ 0.00198163, 0.01109715, -0.00079265], 296s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 296s [0. , 0.39632687, 0. ], 296s [0. , 0. , 0.90310853]]) 296s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 296s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 296s _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]]] 296s 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']} 296s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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)'] 296s _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)'] 296s _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)']. 296s _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)'] 296s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 296s _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'] 296s _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]]] 296s Compound keyed packet: ['o1', 0.5505, 0.6374, 0.1605, 0.035, 'uani', 1.0, array([[ 0.00431423, -0.00122291, 0.00592163], 296s [-0.00122291, 0.00518347, -0.00250548], 296s [ 0.00592163, -0.00250548, 0.03507102]])] 296s Multiply array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]) and array([[ 0.00431423, -0.00122291, 0.00592163], 296s [-0.00122291, 0.00518347, -0.00250548], 296s [ 0.00592163, -0.00250548, 0.03507102]]) 296s Recursion watch: call stack: ['_model_site.adp_eigen_system', '_model_site.adp_matrix_beta', '_space_group_symop.RT'] 296s Aliases for _space_group_symop.RT: [] 296s Executing function for _space_group_symop.RT: 296s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 296s Function passed variables array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]) 296s Function passed variables array([[-1., 0., 0.], 296s [ 0., 1., 0.], 296s [ 0., 0., -1.]]) 296s Function passed variables array([[-1., 0., 0.], 296s [ 0., -1., 0.], 296s [ 0., 0., -1.]]) 296s Function passed variables array([[ 1., 0., 0.], 296s [ 0., -1., 0.], 296s [ 0., 0., 1.]]) 296s Adding _space_group_symop.RT, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.r'] 296s _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]]] 296s _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]]] 296s 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']} 296s _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'] 296s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 296s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 296s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 296s _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]]] 296s Compound keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 296s [0., 1., 0., 0.], 296s [0., 0., 1., 0.], 296s [0., 0., 0., 1.]]), array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]), array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]])] 296s Multiply matrix([[ 0.00431423, -0.00122291, 0.00592163], 296s [-0.00122291, 0.00518347, -0.00250548], 296s [ 0.00592163, -0.00250548, 0.03507102]]) and array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]) 296s Function passed variables 'o2' '1_555' 296s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 296s _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'] 296s _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]]] 296s Keyed packet: ['o2', 0.4009, 0.5162, 0.229, 0.033, 'uiso', 1.0, array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 296s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 296s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]])] 296s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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)'] 296s _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]]] 296s Keyed packet: ['o2', 0.029, 0.031, 0.04, -0.008, 0.015, -0.01, array([[ 0.029, -0.008, 0.015], 296s [-0.008, 0.031, -0.01 ], 296s [ 0.015, -0.01 , 0.04 ]])] 296s _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'] 296s _space_group_symop.id: is_value True provide_value True value [1, 2, 3, 4] 296s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 296s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 296s _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]]] 296s Keyed packet: ['+x,+y,+z', 1, array([[1., 0., 0., 0.], 296s [0., 1., 0., 0.], 296s [0., 0., 1., 0.], 296s [0., 0., 0., 1.]]), array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]), array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]])] 296s Multiply array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 296s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 296s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 296s Multiply matrix([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 296s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 296s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) and array([[1., 0., 0.], 296s [0., 1., 0.], 296s [0., 0., 1.]]) 296s Adding _model_site.adp_matrix_beta, found pre-existing names: ['_model_site.symop', '_model_site.label'] 296s _model_site.symop: is_value False provide_value False value ['1_555', '1_555'] 296s _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]]] 297s 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']} 297s 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]]] 297s Function passed variables [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 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 [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 297s Multiply matrix([[ 0.04969466, -0.01408649, 0.06820999], 297s [-0.01370887, 0.05810675, -0.02808647], 297s [ 0.0284118 , -0.01212214, 0.17155753]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 297s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 297s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 297s Multiply 2 and 9.869604401089358 297s 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]] 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 [[0.004909294338212758, -8.112210197546093e-19, 0.0001671343228771039], [-8.112210197546093e-19, 0.005183474683224992, -1.8994443389376218e-18], [0.0001671343228771039, -1.8994443389376218e-18, 0.02691496527124853]] 297s Multiply matrix([[ 5.65490924e-02, -9.34427827e-18, 1.92518387e-03], 297s [-1.54074396e-33, 5.81067512e-02, -2.09831779e-17], 297s [-1.82145965e-17, -5.65137526e-18, 1.32393634e-01]]) and array([[ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01], 297s [ 0.00000000e+00, 1.12100000e+01, 6.86414531e-16], 297s [ 0.00000000e+00, 0.00000000e+00, 4.92000000e+00]]) 297s Multiply 2 and 9.869604401089358 297s Adding _model_site.adp_eigen_system, found pre-existing names: ['_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.label'] 297s _model_site.adp_matrix_beta: is_value False provide_value False 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]]] 297s _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]]] 297s 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']} 297s 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]]] 297s 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]]] 297s CIF_CORE3.0.06 is a DDLm dictionary 297s Import mode All applied to following frames 298s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 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.wa25b8/build.hN4/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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 298s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 298s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 298s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 298s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 298s Doing full dictionary initialisation 298s Target id: _atom_sites_cartn_transform.mat_32 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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: _diffrn_standard_refln.hkl 298s Found explicit loop category alias: d for diffrn_standard_refln 298s Target id: _geom_hbond.distance_da 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: _refine_ls.f_calc_precision 298s Target id: _model_site.type_symbol 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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: _space_group_symop.seitz_matrix 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: _refln.b_calc 298s Target id: _atom_site.site_symmetry_multiplicity 298s Found explicit loop category alias: a for atom_site 298s Target id: _cell.reciprocal_orthogonal_matrix 298s Target id: _refln.f_squared_meas_su 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: _cell.volume 298s Found explicit loop category alias: c for cell 298s Target id: _atom_site_aniso.matrix_b 298s Found explicit loop category alias: a for atom_site_aniso 298s Target id: _refln.b_meas 298s Target id: _display_colour.rgb 298s Found explicit loop category alias: c for display_colour 298s Target id: _cell.reciprocal_length_a 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: _refine_diff.density_rms 298s Target id: _cell.reciprocal_metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _refln.phase_calc 298s Target id: _cell_measurement_refln.hkl 298s Found explicit loop category alias: c for cell_measurement_refln 298s Target id: _atom_sites_cartn_transform.mat_13 298s Target id: _model_site.radius_bond 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.convert_uiso_to_uij 298s Found explicit loop category alias: c for cell 298s Target id: _refine_diff.density_min 298s Target id: _reflns.limit_max 298s Found explicit loop category alias: t for reflns 298s Target id: _refln.f_calc 298s Target id: _model_site.adp_eigen_system 298s Target id: _refln.f_squared_calc 298s Target id: _refln.f_meas_su 298s Target id: _atom_sites_cartn_transform.mat_21 298s Target id: _diffrn_refln.hkl 298s Found explicit loop category alias: a for diffrn_refln 298s Target id: _refln.a_calc 298s Target id: _cell.orthogonal_matrix 298s Found explicit loop category alias: c for cell 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: _refln.f_meas 298s Target id: _atom_site.type_symbol 298s Target id: _refine_ls.r_factor_all 298s Target id: _diffrn_orient_matrix.ubij 298s Found explicit loop category alias: o for diffrn_orient_matrix 298s Target id: _diffrn_reflns_transf_matrix.tij 298s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 298s Target id: _atom_type.number_in_cell 298s Found explicit loop category alias: t for atom_type 298s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 298s Found explicit loop category alias: t for atom_sites_fract_transform 298s Target id: _cell.convert_uij_to_betaij 298s Found explicit loop category alias: c for cell 298s Target id: _refine_diff.density_max 298s Target id: _space_group_symop.t 298s Target id: _atom_site.fract_xyz 298s Found explicit loop category alias: a for 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: _refln.form_factor_table 298s Found explicit loop category alias: r for refln 298s Target id: _exptl_crystal.density_diffrn 298s Target id: _atom_site_aniso.type_symbol 298s Target id: _atom_site.cartn_xyz 298s Found explicit loop category alias: a for atom_site 298s Target id: _atom_type_scat.dispersion_real 298s Found explicit loop category alias: q for atom_type_scat 298s Target id: _atom_sites_cartn_transform.mat_11 298s Target id: _atom_sites_cartn_transform.mat_12 298s Target id: _cell.metric_tensor 298s Found explicit loop category alias: c for cell 298s Target id: _diffrn_orient_refln.hkl 298s Found explicit loop category alias: a for diffrn_orient_refln 298s Target id: _space_group_symop.id 298s Target id: _atom_sites_cartn_transform.mat_31 298s Target id: _diffrn_reflns.limit_min 298s Found explicit loop category alias: t for diffrn_reflns 298s Target id: _cell.vector_b 298s Target id: geom_torsion 298s Syntax error at position 1410, line 34628 token =, value = 298s Surrounding text: .atom_site_label_1 = m1.label 298s .atom_site_label_2 *= m2.label 298s .atom_site_label_3 = m3.label 298s 298s Syntax error in method for geom_torsion; leaving as is 298s ("", 'SyntaxError()') 298s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 298s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 298s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 298s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 298s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 298s tok = call_errorfunc(self.errorfunc, errtoken, self) 298s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 298s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 298s r = errorfunc(token) 298s ^^^^^^^^^^^^^^^^ 298s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 298s raise SyntaxError 298s None 298s Target id: _space_group.crystal_system 298s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 298s Found explicit loop category alias: r for refln 298s Target id: geom_bond 298s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 298s dmin = ciffile['_geom.bond_distance_min'] 298s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 298s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 298s Found explicit loop category alias: c for cell 298s Target id: _atom_sites_cartn_transform.mat_23 298s Target id: _model_site.cartn_xyz 298s Found explicit loop category alias: m for model_site 298s Target id: _atom_type_scat.hi_ang_fox_coeffs 298s Found explicit loop category alias: t for atom_type_scat 298s Target id: _atom_type_scat.dispersion 298s Found explicit loop category alias: s for atom_type_scat 298s Target id: _reflns.limit_min 298s Found explicit loop category alias: t for reflns 298s Target id: _exptl_crystal.f_000 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 298s 298s Target id: _exptl_crystal.colour 298s Target id: _cell.reciprocal_length_b 298s Target id: _space_group_symop.r 298s Target id: _atom_sites_cartn_transform.matrix 298s Target id: _atom_sites_cartn_transform.mat_22 298s Target id: _atom_type_scat.dispersion_imag 298s Found explicit loop category alias: q for atom_type_scat 298s Target id: _cell.vector_c 298s Target id: _cell.reciprocal_angle_beta 298s Found explicit loop category alias: c for cell 298s Target id: _cell.atomic_mass 298s Target id: _atom_site_aniso.matrix_u 298s Found explicit loop category alias: a for atom_site_aniso 298s Target id: _cell.reciprocal_vector_b 298s Found explicit loop category alias: c for cell 298s 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 }"] 298s 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 }'] 298s 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 }"] 298s 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 }"] 298s 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 }"] 298s 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 }'] 300s 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 }']. 300s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 300s def SymKey (s,ciffile): 300s if s=='.': 300s n = 1 300s 300s else: 300s n = int( s[0]) 300s 300s SymKey = n 300s 300s 300s return SymKey 300s 300s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 300s def Closest (v,w,ciffile): 300s d = numpy.subtract(v,w) 300s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 300s 300s Closest = list( [drel_runtime.drel_add(v,t),t]) 300s 300s 300s return Closest 300s 300s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 300s def Symop (n,t,ciffile): 300s d = drel_runtime.drel_add(t,5) 300s 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])) 300s 300s 300s return Symop 300s 300s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 300s def SymLat (s,ciffile): 300s if s[0]==' ': 300s v = StarList([5,5,5]) 300s 300s else: 300s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 300s 300s SymLat = numpy.subtract(v,5) 300s 300s 300s return SymLat 300s 300s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 300s def AtomType (s,ciffile): 300s m = len( s) 300s n = 1 300s 300s if m>1 and s[1] not in '0123456789': 300s n = 2 300s 300s 300s if m>2 and s[2] in '+-': 300s n = 3 300s 300s 300s if m>3 and s[3] in '+-': 300s n = 4 300s 300s 300s AtomType = s[0:n] 300s 300s 300s return AtomType 300s 300s Set sub_subject to space_group_symop 300s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 300s def SymEquiv (c,x,ciffile): 300s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 300s 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)) 300s 300s 300s return SymEquiv 300s 300s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 300s def SeitzFromJones (j,ciffile): 300s joneschrs = "123456xyz/,+- " 300s 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') 300s 300s axis = 0 300s 300s sign = 1 300s 300s inum = 0 300s 300s for i in range(0,numpy.subtract(len( j),1)+1,1): 300s c = j[i] 300s if c not in joneschrs: 300s print( 'illegal char in symmetry xyz') 300s 300s 300s if c==' ': 300s continue 300s 300s 300s if c==',': 300s axis = drel_runtime.aug_add(axis,1) 300s inum = 0 300s 300s sign = 1 300s 300s 300s elif c=='+': 300s sign = drel_runtime.drel_dot(+1,1) 300s 300s elif c=='-': 300s sign = drel_runtime.drel_dot(-1,1) 300s 300s elif c=='x': 300s s[axis,0] = sign 300s 300s elif c=='y': 300s s[axis,1] = sign 300s 300s elif c=='z': 300s s[axis,2] = sign 300s 300s else: 300s if inum==0: 300s m = int( c) 300s 300s if inum==1 and c!='/': 300s print( 'illegal num in symmetry xyz') 300s 300s 300s if inum==2: 300s n = int( c) 300s if n==5: 300s print( 'illegal translation in symmetry xyz') 300s 300s 300s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 300s 300s sign = 1 300s 300s 300s 300s inum = drel_runtime.aug_add(inum,1) 300s 300s 300s 300s 300s 300s SeitzFromJones = s 300s 300s 300s return SeitzFromJones 300s 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 Keyed packet: ['O', '0', '15.999', '12'] 300s All recursive calls will set allow_defaults to False 300s Recursion watch: call stack: ['_atom_type_scat.symbol'] 300s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 300s **Tried pullbacks, obtained for atom_type_scat {} 300s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is False 300s All recursive calls will set allow_defaults to True 300s Recursion watch: call stack: ['_atom_type_scat.symbol'] 300s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 300s **Tried pullbacks, obtained for atom_type_scat {} 300s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 300s In StarBlock.__getitem__, StarDerivationFailure('_atom_type_scat.symbol') 300s All recursive calls will set allow_defaults to False 300s Recursion watch: call stack: ['_atom_type_scat.symbol'] 300s Aliases for _atom_type_scat.symbol: [('_atom_type_scat.symbol', ['_atom_type_scat.symbol', '_atom_type_scat_symbol'])] 300s **Tried pullbacks, obtained for atom_type_scat {} 300s Warning: no way of deriving item _atom_type_scat.symbol, allow_defaults is True 300s CIF_CORE3.0.06 is a DDLm dictionary 300s Import mode All applied to following frames 300s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 300s TEMPL_ATTR1.4.08 is a DDLm dictionary 300s Import mode All applied to following frames 300s [] 300s Loopable cats:[] 300s Expansion list:{} 300s Expansion cat/obj values: {} 300s Keys for categories{} 300s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 300s COM_VAL1.4.05 is a DDLm dictionary 300s Import mode All applied to following frames 300s [] 300s Loopable cats:[] 300s Expansion list:{} 300s Expansion cat/obj values: {} 300s Keys for categories{} 300s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 300s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 300s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 300s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 301s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 301s Doing full dictionary initialisation 301s Target id: _atom_sites_cartn_transform.mat_32 301s Target id: atom_type 301s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 301s typelist = list() 301s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 301s if type not in typelist: 301s typelist = drel_runtime.aug_append(typelist,type) 301s 301s 301s 301s for type in copy(typelist): 301s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 301s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 301s 301s 301s 301s Target id: _diffrn_standard_refln.hkl 301s Found explicit loop category alias: d for diffrn_standard_refln 301s Target id: _geom_hbond.distance_da 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refine_ls.f_calc_precision 301s Target id: _model_site.type_symbol 301s Target id: model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 301s atomlist = list() 301s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_atom_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 301s 301s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 301s 301s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 301s 301s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 301s 301s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 301s 301s 301s molelist = list() 301s dmin = ciffile['_geom.bond_distance_min'] 301s m = 0 301s n = 0 301s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 301s if m1!=0: 301s continue 301s 301s m = drel_runtime.aug_add(m,1) 301s 301s n = drel_runtime.aug_add(n,1) 301s 301s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 301s 301s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 301s 301s while True: 301s connect = "no" 301s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 301s if m2!=m: 301s continue 301s 301s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 301s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range2: 301s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 301s bxyz,tran = Closest( axyz,a2,ciffile) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 301s 301s if d>dmin and d %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d1 = numpy.linalg.norm( v1) 301s 301s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 301s 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s __loop_range3 = [a for a in __loop_range3 if a > j] 301s for k in __loop_range3: 301s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 301s continue 301s 301s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 301s 301s d2 = numpy.linalg.norm( v2) 301s 301s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 301s continue 301s 301s 301s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 301s 301s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 301s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 301s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _space_group_symop.seitz_matrix 301s Target id: _model_site.radius_contact 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: _refln.b_calc 301s Target id: _atom_site.site_symmetry_multiplicity 301s Found explicit loop category alias: a for atom_site 301s Target id: _cell.reciprocal_orthogonal_matrix 301s Target id: _refln.f_squared_meas_su 301s Target id: _geom_hbond.distance_dh 301s Found explicit loop category alias: g for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _cell.volume 301s Found explicit loop category alias: c for cell 301s Target id: _atom_site_aniso.matrix_b 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _refln.b_meas 301s Target id: _display_colour.rgb 301s Found explicit loop category alias: c for display_colour 301s Target id: _cell.reciprocal_length_a 301s Target id: _model_site.fract_xyz 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refine_diff.density_rms 301s Target id: _cell.reciprocal_metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _refln.phase_calc 301s Target id: _cell_measurement_refln.hkl 301s Found explicit loop category alias: c for cell_measurement_refln 301s Target id: _atom_sites_cartn_transform.mat_13 301s Target id: _model_site.radius_bond 301s Found explicit loop category alias: m for model_site 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type 301s Target id: _cell.convert_uiso_to_uij 301s Found explicit loop category alias: c for cell 301s Target id: _refine_diff.density_min 301s Target id: _reflns.limit_max 301s Found explicit loop category alias: t for reflns 301s Target id: _refln.f_calc 301s Target id: _model_site.adp_eigen_system 301s Target id: _refln.f_squared_calc 301s Target id: _refln.f_meas_su 301s Target id: _atom_sites_cartn_transform.mat_21 301s Target id: _diffrn_refln.hkl 301s Found explicit loop category alias: a for diffrn_refln 301s Target id: _refln.a_calc 301s Target id: _cell.orthogonal_matrix 301s Found explicit loop category alias: c for cell 301s Target id: _geom_bond.distance 301s Found explicit loop category alias: b for geom_bond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refln.f_meas 301s Target id: _atom_site.type_symbol 301s Target id: _refine_ls.r_factor_all 301s Target id: _diffrn_orient_matrix.ubij 301s Found explicit loop category alias: o for diffrn_orient_matrix 301s Target id: _diffrn_reflns_transf_matrix.tij 301s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 301s Target id: _atom_type.number_in_cell 301s Found explicit loop category alias: t for atom_type 301s Target id: _refln.f_squared_meas 301s Target id: _geom_contact.distance 301s Found explicit loop category alias: c for geom_contact 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _atom_type.key 301s Target id: _refln.f_complex 301s Found explicit loop category alias: r for refln 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_type_scat 301s Target id: _atom_sites_fract_transform.vector 301s Found explicit loop category alias: t for atom_sites_fract_transform 301s Target id: _cell.convert_uij_to_betaij 301s Found explicit loop category alias: c for cell 301s Target id: _refine_diff.density_max 301s Target id: _space_group_symop.t 301s Target id: _atom_site.fract_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _atom_sites_fract_transform.matrix 301s Found explicit loop category alias: a for atom_sites_fract_transform 301s Target id: _refln.form_factor_table 301s Found explicit loop category alias: r for refln 301s Target id: _exptl_crystal.density_diffrn 301s Target id: _atom_site_aniso.type_symbol 301s Target id: _atom_site.cartn_xyz 301s Found explicit loop category alias: a for atom_site 301s Target id: _atom_type_scat.dispersion_real 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _atom_sites_cartn_transform.mat_11 301s Target id: _atom_sites_cartn_transform.mat_12 301s Target id: _cell.metric_tensor 301s Found explicit loop category alias: c for cell 301s Target id: _diffrn_orient_refln.hkl 301s Found explicit loop category alias: a for diffrn_orient_refln 301s Target id: _space_group_symop.id 301s Target id: _atom_sites_cartn_transform.mat_31 301s Target id: _diffrn_reflns.limit_min 301s Found explicit loop category alias: t for diffrn_reflns 301s Target id: _cell.vector_b 301s Target id: geom_torsion 301s Syntax error at position 1410, line 40682 token =, value = 301s Surrounding text: .atom_site_label_1 = m1.label 301s .atom_site_label_2 *= m2.label 301s .atom_site_label_3 = m3.label 301s 301s Syntax error in method for geom_torsion; leaving as is 301s ("", 'SyntaxError()') 301s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 301s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 301s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 301s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 301s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 301s tok = call_errorfunc(self.errorfunc, errtoken, self) 301s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 301s r = errorfunc(token) 301s ^^^^^^^^^^^^^^^^ 301s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 301s raise SyntaxError 301s None 301s Target id: _space_group.crystal_system 301s Target id: _atom_type.radius_contact 301s Target id: _geom_hbond.angle_dha 301s Found explicit loop category alias: a for geom_hbond 301s Found category used as item tag: subscribing 301s Set sub_subject to atom_site 301s Target id: _refln.sin_theta_over_lambda 301s Found explicit loop category alias: r for refln 301s Target id: geom_bond 301s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 301s dmin = ciffile['_geom.bond_distance_min'] 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for i in __loop_range1: 301s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for j in __loop_range2: 301s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 301s continue 301s 301s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 301s 301s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 301s continue 301s 301s 301s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 301s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 301s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 301s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s Target id: _cell.reciprocal_angle_alpha 301s Found explicit loop category alias: c for cell 301s Target id: _atom_sites_cartn_transform.mat_23 301s Target id: _model_site.cartn_xyz 301s Found explicit loop category alias: m for model_site 301s Target id: _atom_type_scat.hi_ang_fox_coeffs 301s Found explicit loop category alias: t for atom_type_scat 301s Target id: _atom_type_scat.dispersion 301s Found explicit loop category alias: s for atom_type_scat 301s Target id: _reflns.limit_min 301s Found explicit loop category alias: t for reflns 301s Target id: _exptl_crystal.f_000 301s Target id: geom_contact 301s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range1 = range(len(ciffile[__pycitems[0]])) 301s for __pi1 in __loop_range1: 301s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 301s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 301s 301s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_model_site.label'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range2 = range(len(ciffile[__pycitems[0]])) 301s for __pi2 in __loop_range2: 301s if ciffile["_model_site.symop"][__pi2]!='1_555': 301s continue 301s 301s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 301s 301s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 301s 301s label = ciffile["_model_site.label"][__pi2] 301s 301s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 301s print('names in cat = %s' % repr(__pyallitems)) 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('names in cat -> %s' % repr(__pycitems)) 301s if len(__pycitems)==0: 301s __pydummy = ciffile['_space_group_symop.id'] 301s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 301s print('After category creation, names in cat ->' + repr(__pycitems)) 301s 301s __loop_range3 = range(len(ciffile[__pycitems[0]])) 301s for ns in __loop_range3: 301s 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]) 301s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 301s tran = list( StarList([i,j,k])) 301s bxyz = drel_runtime.drel_add(axyz,tran) 301s 301s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 301s 301s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 301s 301s if dradc: 301s continue 301s 301s 301s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 301s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 301s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 301s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s 301s Target id: _exptl_crystal.colour 301s Target id: _cell.reciprocal_length_b 301s Target id: _space_group_symop.r 301s Target id: _atom_sites_cartn_transform.matrix 301s Target id: _atom_sites_cartn_transform.mat_22 301s Target id: _atom_type_scat.dispersion_imag 301s Found explicit loop category alias: q for atom_type_scat 301s Target id: _cell.vector_c 301s Target id: _cell.reciprocal_angle_beta 301s Found explicit loop category alias: c for cell 301s Target id: _cell.atomic_mass 301s Target id: _atom_site_aniso.matrix_u 301s Found explicit loop category alias: a for atom_site_aniso 301s Target id: _cell.reciprocal_vector_b 301s Found explicit loop category alias: c for cell 301s 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 }"] 301s 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 }'] 301s 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 }"] 301s 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 }"] 301s 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 }"] 301s 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 }'] 301s 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 }'] 301s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 301s def SymKey (s,ciffile): 301s if s=='.': 301s n = 1 301s 301s else: 301s n = int( s[0]) 301s 301s SymKey = n 301s 301s 301s return SymKey 301s 301s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 301s def Closest (v,w,ciffile): 301s d = numpy.subtract(v,w) 301s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 301s 301s Closest = list( [drel_runtime.drel_add(v,t),t]) 301s 301s 301s return Closest 301s 301s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 301s def Symop (n,t,ciffile): 301s d = drel_runtime.drel_add(t,5) 301s 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])) 301s 301s 301s return Symop 301s 301s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 301s def SymLat (s,ciffile): 301s if s[0]==' ': 301s v = StarList([5,5,5]) 301s 301s else: 301s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 301s 301s SymLat = numpy.subtract(v,5) 301s 301s 301s return SymLat 301s 301s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 301s def AtomType (s,ciffile): 301s m = len( s) 301s n = 1 301s 301s if m>1 and s[1] not in '0123456789': 301s n = 2 301s 301s 301s if m>2 and s[2] in '+-': 301s n = 3 301s 301s 301s if m>3 and s[3] in '+-': 301s n = 4 301s 301s 301s AtomType = s[0:n] 301s 301s 301s return AtomType 301s 301s Set sub_subject to space_group_symop 301s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 301s def SymEquiv (c,x,ciffile): 301s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 301s 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)) 301s 301s 301s return SymEquiv 301s 301s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 301s def SeitzFromJones (j,ciffile): 301s joneschrs = "123456xyz/,+- " 301s 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') 301s 301s axis = 0 301s 301s sign = 1 301s 301s inum = 0 301s 301s for i in range(0,numpy.subtract(len( j),1)+1,1): 301s c = j[i] 301s if c not in joneschrs: 301s print( 'illegal char in symmetry xyz') 301s 301s 301s if c==' ': 301s continue 301s 301s 301s if c==',': 301s axis = drel_runtime.aug_add(axis,1) 301s inum = 0 301s 301s sign = 1 301s 301s 301s elif c=='+': 301s sign = drel_runtime.drel_dot(+1,1) 301s 301s elif c=='-': 301s sign = drel_runtime.drel_dot(-1,1) 301s 301s elif c=='x': 301s s[axis,0] = sign 301s 301s elif c=='y': 301s s[axis,1] = sign 301s 301s elif c=='z': 301s s[axis,2] = sign 301s 301s else: 301s if inum==0: 301s m = int( c) 301s 301s if inum==1 and c!='/': 301s print( 'illegal num in symmetry xyz') 301s 301s 301s if inum==2: 301s n = int( c) 301s if n==5: 301s print( 'illegal translation in symmetry xyz') 301s 301s 301s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 301s 301s sign = 1 301s 301s 301s 301s inum = drel_runtime.aug_add(inum,1) 301s 301s 301s 301s 301s 301s SeitzFromJones = s 301s 301s 301s return SeitzFromJones 301s 301s All recursive calls will set allow_defaults to False 301s Recursion watch: call stack: ['_refln.F_calc'] 301s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 301s Executing function for _refln.f_calc: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 301s Aliases for _refln.f_complex: [] 301s Executing function for _refln.f_complex: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 301s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 301s Executing function for _refln.hkl: 301s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 301s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 301s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 301s Function passed variables 0 0 3 301s Function passed variables 0 1 1 301s Function passed variables 1 1 1 301s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 301s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 301s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 301s 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']} 301s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 301s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 301s Executing function for _refln.form_factor_table: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 301s 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'])] 301s Executing function for _refln.sin_theta_over_lambda: 301s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 301s Function passed variables array([0, 0, 3]) 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 301s Aliases for _cell.reciprocal_metric_tensor: [] 301s Executing function for _cell.reciprocal_metric_tensor: 301s 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'] 301s Aliases for _cell.reciprocal_vector_a: [] 301s Executing function for _cell.reciprocal_vector_a: 301s 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'] 301s Aliases for _cell.vector_b: [] 301s Executing function for _cell.vector_b: 301s 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'] 301s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 301s Executing function for _cell.orthogonal_matrix: 301s _cell.length_a: is_value False provide_value True value '11.520(12)' 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s Multiply 11.52 and 0.9998942911478927 301s 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'] 301s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 301s Executing function for _cell.reciprocal_angle_gamma: 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s Multiply 6.123233995736766e-17 and -0.014539825647274367 301s _cell.angle_gamma: is_value False provide_value True value '90.00000' 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s Multiply 1.0 and 0.9998942911478927 301s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 301s Multiply 11.518782234023725 and 1.0 301s _cell.length_a: is_value False provide_value True value '11.520(12)' 301s Multiply -1 and 11.52 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s Multiply -11.52 and 0.9998942911478927 301s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 301s Multiply -11.518782234023725 and -1.6081226496766364e-16 301s _cell.length_b: is_value False provide_value True value '11.210(11)' 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s Multiply 11.21 and 1.0 301s _cell.length_a: is_value False provide_value True value '11.520(12)' 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s Multiply 11.52 and -0.014539825647274367 301s _cell.length_b: is_value False provide_value True value '11.210(11)' 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s Multiply 11.21 and 6.123233995736766e-17 301s _cell.length_c: is_value False provide_value True value '4.920(5)' 301s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 301s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 301s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 301s 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'] 301s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 301s Executing function for _cell.vector_c: 301s _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]] 301s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 301s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 301s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 301s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 301s _cell.volume: is_value False provide_value True value '635.3' 301s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s 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'] 301s Aliases for _cell.reciprocal_vector_b: [] 301s Executing function for _cell.reciprocal_vector_b: 301s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 301s 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'] 301s Aliases for _cell.vector_a: [] 301s Executing function for _cell.vector_a: 301s _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]] 301s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 301s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 301s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 301s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 301s _cell.volume: is_value False provide_value True value '635.3' 301s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 301s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s 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'] 301s Aliases for _cell.reciprocal_vector_c: [] 301s Executing function for _cell.reciprocal_vector_c: 301s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 301s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 301s _cell.volume: is_value False provide_value True value '635.3' 301s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 301s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 301s 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]] 301s 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]] 301s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 301s Function passed variables array([0, 1, 1]) 301s _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]] 301s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 301s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 301s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 301s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 301s Function passed variables array([1, 1, 1]) 301s _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]] 301s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 301s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 301s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 301s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 301s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 301s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 301s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 301s 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']} 301s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 301s Function passed variables 0.3049091767668818 301s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 301s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 301s _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'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 301s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 301s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 301s Derivation of _diffrn_radiation.probe failed, None returned 301s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 301s Derivation of _refln.form_factor_table failed, None returned 301s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 301s Derivation of _refln.f_complex failed, None returned 301s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 301s All recursive calls will set allow_defaults to True 301s Recursion watch: call stack: ['_refln.F_calc'] 301s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 301s Executing function for _refln.f_calc: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 301s Aliases for _refln.f_complex: [] 301s Executing function for _refln.f_complex: 301s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 301s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 301s Executing function for _refln.form_factor_table: 301s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 301s Function passed variables 0.3049091767668818 301s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 301s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 301s _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'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 301s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 301s Set _diffrn_radiation.probe to derived value 'x-ray' 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 301s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 301s Executing function for _atom_type_scat.cromer_mann_coeffs: 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_c: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 301s 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']} 301s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_a1: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 301s 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']} 301s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_b1: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 301s 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']} 301s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_a2: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 301s 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']} 301s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_b2: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 301s 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']} 301s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_a3: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 301s 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']} 301s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_b3: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 301s 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']} 301s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_a4: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 301s 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']} 301s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 301s 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'] 301s Aliases for _atom_type_scat.cromer_mann_b4: [] 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 301s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 301s 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']} 301s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 301s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 301s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 301s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 301s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _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]] 301s 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']} 301s 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]] 301s Multiply -1 and 13.2771 301s Multiply -13.2771 and 0.3049091767668818 301s Multiply -4.048309630851566 and 0.3049091767668818 301s Multiply 3.0485 and 0.2910189898159272 301s Multiply -1 and 5.7011 301s Multiply -5.7011 and 0.3049091767668818 301s Multiply -1.7383177076656697 and 0.3049091767668818 301s Multiply 2.2868 and 0.5885878879015392 301s Multiply -1 and 0.3239 301s Multiply -0.3239 and 0.3049091767668818 301s Multiply -0.09876008235479301 and 0.3049091767668818 301s Multiply 1.5463 and 0.9703360197013864 301s Multiply -1 and 32.9089 301s Multiply -32.9089 and 0.3049091767668818 301s Multiply -10.034225607303636 and 0.3049091767668818 301s Multiply 0.867 and 0.04690985632547547 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 20.8439 301s Multiply -20.8439 and 0.3049091767668818 301s Multiply -6.355496389611208 and 0.3049091767668818 301s Multiply 2.31 and 0.14401336487207397 301s Multiply -1 and 10.2075 301s Multiply -10.2075 and 0.3049091767668818 301s Multiply -3.1123604218479457 and 0.3049091767668818 301s Multiply 1.02 and 0.3871328922666994 301s Multiply -1 and 0.5687 301s Multiply -0.5687 and 0.3049091767668818 301s Multiply -0.17340184882732568 and 0.3049091767668818 301s Multiply 1.5886 and 0.9485015883890924 301s Multiply -1 and 51.6512 301s Multiply -51.6512 and 0.3049091767668818 301s Multiply -15.748924871021565 and 0.3049091767668818 301s Multiply 0.865 and 0.008213372031351644 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 10.5109 301s Multiply -10.5109 and 0.3049091767668818 301s Multiply -3.204869866079018 and 0.3049091767668818 301s Multiply 0.493002 and 0.3763656132000126 301s Multiply -1 and 26.1257 301s Multiply -26.1257 and 0.3049091767668818 301s Multiply -7.965965679458523 and 0.3049091767668818 301s Multiply 0.322912 and 0.08813407561264751 301s Multiply -1 and 3.14236 301s Multiply -3.14236 and 0.3049091767668818 301s Multiply -0.9581344007051786 and 0.3049091767668818 301s Multiply 0.140191 and 0.746661030437359 301s Multiply -1 and 57.7997 301s Multiply -57.7997 and 0.3049091767668818 301s Multiply -17.62365894437274 and 0.3049091767668818 301s Multiply 0.04081 and 0.004637335421289799 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Function passed variables 0.11099266814183356 301s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 301s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_coeffs'] 301s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 13.2771 301s Multiply -13.2771 and 0.11099266814183356 301s Multiply -1.4736607541859386 and 0.11099266814183356 301s Multiply 3.0485 and 0.8491108472655889 301s Multiply -1 and 5.7011 301s Multiply -5.7011 and 0.11099266814183356 301s Multiply -0.6327803003434074 and 0.11099266814183356 301s Multiply 2.2868 and 0.9321756896230838 301s Multiply -1 and 0.3239 301s Multiply -0.3239 and 0.11099266814183356 301s Multiply -0.035950525211139894 and 0.11099266814183356 301s Multiply 1.5463 and 0.9960177057338953 301s Multiply -1 and 32.9089 301s Multiply -32.9089 and 0.11099266814183356 301s Multiply -3.652646616612787 and 0.11099266814183356 301s Multiply 0.867 and 0.6666987436723895 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 20.8439 301s Multiply -20.8439 and 0.11099266814183356 301s Multiply -2.3135200754815646 and 0.11099266814183356 301s Multiply 2.31 and 0.7735354603668174 301s Multiply -1 and 10.2075 301s Multiply -10.2075 and 0.11099266814183356 301s Multiply -1.132957660057766 and 0.11099266814183356 301s Multiply 1.02 and 0.8818352837078964 301s Multiply -1 and 0.5687 301s Multiply -0.5687 and 0.11099266814183356 301s Multiply -0.06312153037226075 and 0.11099266814183356 301s Multiply 1.5886 and 0.9930184579202513 301s Multiply -1 and 51.6512 301s Multiply -51.6512 and 0.11099266814183356 301s Multiply -5.732904500727474 and 0.11099266814183356 301s Multiply 0.865 and 0.5292415332474728 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 10.5109 301s Multiply -10.5109 and 0.11099266814183356 301s Multiply -1.1666328355719984 and 0.11099266814183356 301s Multiply 0.493002 and 0.8785454022227172 301s Multiply -1 and 26.1257 301s Multiply -26.1257 and 0.11099266814183356 301s Multiply -2.899761150073101 and 0.11099266814183356 301s Multiply 0.322912 and 0.7248052890535748 301s Multiply -1 and 3.14236 301s Multiply -3.14236 and 0.11099266814183356 301s Multiply -0.3487789206621721 and 0.11099266814183356 301s Multiply 0.140191 and 0.9620278265607721 301s Multiply -1 and 57.7997 301s Multiply -57.7997 and 0.11099266814183356 301s Multiply -6.415342920797538 and 0.11099266814183356 301s Multiply 0.04081 and 0.49063440175116685 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Function passed variables 0.11971570659257973 301s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 301s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_coeffs'] 301s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 13.2771 301s Multiply -13.2771 and 0.11971570659257973 301s Multiply -1.5894774080003404 and 0.11971570659257973 301s Multiply 3.0485 and 0.8267231443789187 301s Multiply -1 and 5.7011 301s Multiply -5.7011 and 0.11971570659257973 301s Multiply -0.6825112148549564 and 0.11971570659257973 301s Multiply 2.2868 and 0.9215416430914565 301s Multiply -1 and 0.3239 301s Multiply -0.3239 and 0.11971570659257973 301s Multiply -0.038775917365336574 and 0.11971570659257973 301s Multiply 1.5463 and 0.9953686714839597 301s Multiply -1 and 32.9089 301s Multiply -32.9089 and 0.11971570659257973 301s Multiply -3.9397122166845473 and 0.11971570659257973 301s Multiply 0.867 and 0.6239747152965283 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 20.8439 301s Multiply -20.8439 and 0.11971570659257973 301s Multiply -2.495342216645073 and 0.11971570659257973 301s Multiply 2.31 and 0.7417584286682923 301s Multiply -1 and 10.2075 301s Multiply -10.2075 and 0.11971570659257973 301s Multiply -1.2219980750437576 and 0.11971570659257973 301s Multiply 1.02 and 0.8639050923674326 301s Multiply -1 and 0.5687 301s Multiply -0.5687 and 0.11971570659257973 301s Multiply -0.06808232233920009 and 0.11971570659257973 301s Multiply 1.5886 and 0.9918826021322389 301s Multiply -1 and 51.6512 301s Multiply -51.6512 and 0.11971570659257973 301s Multiply -6.183459904354654 and 0.11971570659257973 301s Multiply 0.865 and 0.4769911834315143 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 301s _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]] 301s Multiply -1 and 10.5109 301s Multiply -10.5109 and 0.11971570659257973 301s Multiply -1.258319820423946 and 0.11971570659257973 301s Multiply 0.493002 and 0.8601567435315477 301s Multiply -1 and 26.1257 301s Multiply -26.1257 and 0.11971570659257973 301s Multiply -3.12765663572576 and 0.11971570659257973 301s Multiply 0.322912 and 0.6876814038335245 301s Multiply -1 and 3.14236 301s Multiply -3.14236 and 0.11971570659257973 301s Multiply -0.3761898477682588 and 0.11971570659257973 301s Multiply 0.140191 and 0.9559632257698577 301s Multiply -1 and 57.7997 301s Multiply -57.7997 and 0.11971570659257973 301s Multiply -6.919531926339131 and 0.11971570659257973 301s Multiply 0.04081 and 0.43675772011205416 301s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.sin_theta_over_lambda'] 301s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 301s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 301s 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']} 301s 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}] 301s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 301s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 301s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 301s _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)'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 301s 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'])] 301s Executing function for _atom_site.site_symmetry_multiplicity: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 301s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 301s Executing function for _atom_site.fract_xyz: 301s _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)'] 301s _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)'] 301s _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)'] 301s Function passed variables 0.5505 0.6374 0.1605 301s Function passed variables 0.4009 0.5162 0.229 301s Function passed variables 0.2501 0.5707 0.6014 301s Function passed variables 0.417 0.693 0.4954 301s Function passed variables 0.3145 0.6704 0.6425 301s Function passed variables 0.2789 0.7488 0.8378 301s Function passed variables 0.3417 0.8529 0.8859 301s Function passed variables 0.4445 0.8778 0.7425 301s Function passed variables 0.4797 0.7975 0.5487 301s Function passed variables 0.4549 0.6092 0.2873 301s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 301s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 301s _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]] 301s 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']} 301s 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]] 301s Function passed variables [0.5505, 0.6374, 0.1605] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 301s Aliases for _space_group_symop.r: [] 301s Executing function for _space_group_symop.r: 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 301s Aliases for _space_group_symop.seitz_matrix: [] 301s Executing function for _space_group_symop.seitz_matrix: 301s 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'] 301s 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'] 301s Function passed variables '+x,+y,+z' 301s Multiply 1 and 1 301s Multiply 1 and 1 301s Multiply 1 and 1 301s Function passed variables '1/2-x,1/2+y,-z' 301s Multiply 1 and 1 301s Multiply -1 and 1 301s Multiply 1 and 1 301s Multiply 1 and 1 301s Multiply -1 and 1 301s Function passed variables '-x,-y,-z' 301s Multiply -1 and 1 301s Multiply -1 and 1 301s Multiply -1 and 1 301s Function passed variables '1/2+x,1/2-y,+z' 301s Multiply 1 and 1 301s Multiply 1 and 1 301s Multiply 1 and 1 301s Multiply -1 and 1 301s Multiply 1 and 1 301s Adding _space_group_symop.seitz_matrix, found pre-existing names: [] 301s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 301s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 301s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 301s 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']} 301s 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]]] 301s 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]] 301s 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]] 301s 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]] 301s 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]] 301s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix'] 301s _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]]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s 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']} 301s 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]]] 301s 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] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 301s Aliases for _space_group_symop.t: [] 301s Executing function for _space_group_symop.t: 301s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 301s Function passed variables array([[1., 0., 0., 0.], 301s [0., 1., 0., 0.], 301s [0., 0., 1., 0.], 301s [0., 0., 0., 1.]]) 301s Function passed variables array([[-1. , 0. , 0. , 0.5], 301s [ 0. , 1. , 0. , 0.5], 301s [ 0. , 0. , -1. , 0. ], 301s [ 0. , 0. , 0. , 1. ]]) 301s Function passed variables array([[-1., 0., 0., 0.], 301s [ 0., -1., 0., 0.], 301s [ 0., 0., -1., 0.], 301s [ 0., 0., 0., 1.]]) 301s Function passed variables array([[ 1. , 0. , 0. , 0.5], 301s [ 0. , -1. , 0. , 0.5], 301s [ 0. , 0. , 1. , 0. ], 301s [ 0. , 0. , 0. , 1. ]]) 301s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.r'] 301s _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]]] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s 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']} 301s 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]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 301s Aliases for _space_group.multiplicity: [] 301s Executing function for _space_group.multiplicity: 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s Set _space_group.multiplicity to derived value 4 301s Function passed variables [0.4009, 0.5162, 0.229] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.2501, 0.5707, 0.6014] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.417, 0.693, 0.4954] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.3145, 0.6704, 0.6425] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.2789, 0.7488, 0.8378] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.3417, 0.8529, 0.8859] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.4445, 0.8778, 0.7425] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.4797, 0.7975, 0.5487] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Function passed variables [0.4549, 0.6092, 0.2873] 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.operation_xyz'] 301s 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'] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., 1., 0.], 301s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[-1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply array([[ 1., 0., 0.], 301s [ 0., -1., 0.], 301s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 301s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 301s _space_group.multiplicity: is_value True provide_value True value 4 301s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 301s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 301s _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] 301s 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']} 301s 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] 301s _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'] 301s Multiply 4.0 and 1.0 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 301s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 301s Executing function for _atom_site.type_symbol: 301s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 301s Function passed variables 'o1' 301s Function passed variables 'o2' 301s Function passed variables 'o3' 301s Function passed variables 'c1' 301s Function passed variables 'c2' 301s Function passed variables 'c3' 301s Function passed variables 'c4' 301s Function passed variables 'c5' 301s Function passed variables 'c6' 301s Function passed variables 'c7' 301s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 301s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 301s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 301s 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']} 301s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 301s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 301s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 301s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 301s _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'] 301s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 301s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 301s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 301s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 301s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 301s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 301s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 301s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 301s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 301s _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]] 301s 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]] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 301s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 301s Executing function for _atom_type_scat.dispersion: 301s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 301s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 301s Function passed variables 0.047 0.032 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 301s Aliases for _reflns.apply_dispersion_to_fcalc: [] 301s **Tried pullbacks, obtained for reflns {} 301s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 301s Function passed variables 0.017 0.009 301s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 301s Function passed variables 0.0 0.0 301s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 301s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 301s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 301s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 301s 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']} 301s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 301s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 301s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 301s _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'] 301s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 301s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 301s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 301s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 301s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 301s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 301s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 301s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 301s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 301s _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]] 301s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 301s 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)] 301s Multiply 4.0 and (4.072055605205534+0.032j) 301s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 301s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 301s 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'] 301s Multiply -1 and array([0, 0, 3]) 301s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 301s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 301s [0., 1., 0.], 301s [0., 0., 1.]]) 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 301s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 301s Executing function for _atom_site.tensor_beta: 301s _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)'] 301s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 301s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 301s Function passed variables 'o1' 'uani' 0.035 None 301s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 301s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 301s _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)'] 301s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 301s Aliases for _atom_site_aniso.matrix_u: [] 301s Executing function for _atom_site_aniso.matrix_u: 301s _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)'] 301s _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)'] 301s _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)'] 301s _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)'] 301s _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)'] 301s _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)'] 301s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 301s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 301s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 301s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 301s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 301s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 301s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 301s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 301s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 301s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 301s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 301s _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)'] 301s _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]]] 301s 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']} 301s 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]]] 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 301s Aliases for _cell.convert_uij_to_betaij: [] 301s Executing function for _cell.convert_uij_to_betaij: 301s Multiply 1.4142 and 3.141592653589793 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 301s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 301s Executing function for _cell.reciprocal_length_a: 301s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 301s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 301s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 301s Executing function for _cell.reciprocal_length_b: 301s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 301s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 301s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 301s Executing function for _cell.reciprocal_length_c: 301s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 301s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 301s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 301s [0. , 0.08920574, 0. ], 301s [0. , 0. , 0.20327278]]) 301s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 301s [0. , 0.39632687, 0. ], 301s [0. , 0. , 0.90310853]]) 301s Multiply matrix([[0.3857026 , 0. , 0. ], 301s [0. , 0.39632687, 0. ], 301s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 301s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 301s [-0.00317061, 0.01307879, -0.00277429], 301s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 301s [0. , 0.39632687, 0. ], 301s [0. , 0. , 0.90310853]]) 301s Function passed variables 'o2' 'uiso' 0.033 None 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 301s Aliases for _cell.convert_uiso_to_uij: [] 301s Executing function for _cell.convert_uiso_to_uij: 301s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 301s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 301s Executing function for _cell.reciprocal_angle_beta: 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s _cell.angle_gamma: is_value False provide_value True value '90.00000' 301s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s _cell.angle_gamma: is_value False provide_value True value '90.00000' 301s Multiply 1.0 and 1.0 301s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 301s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 301s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 301s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 301s Executing function for _cell.reciprocal_angle_alpha: 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s _cell.angle_gamma: is_value False provide_value True value '90.00000' 301s Multiply -0.014539825647274367 and 6.123233995736766e-17 301s _cell.angle_alpha: is_value False provide_value True value '90.00000' 301s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 301s _cell.angle_gamma: is_value False provide_value True value '90.00000' 301s Multiply 0.9998942911478927 and 1.0 301s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 301s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 301s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 301s 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]] 301s 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]] 301s _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]] 301s Multiply array([[0.3857026 , 0. , 0. ], 301s [0. , 0.39632687, 0. ], 301s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 301s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 301s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 301s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 301s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 301s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 301s [0. , 0.39632687, 0. ], 301s [0. , 0. , 0.90310853]]) 301s Function passed variables 'o3' 'uani' 0.043 None 301s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 301s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 302s [-0.003, 0.033, -0.007], 302s [ 0.018, -0.007, 0.064]]) 302s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 302s [-0.00118898, 0.01307879, -0.00277429], 302s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c1' 'uani' 0.029 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 302s [ 0. , 0.036, -0.004], 302s [ 0.005, -0.004, 0.023]]) 302s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 302s [ 0. , 0.01426777, -0.00158531], 302s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c2' 'uani' 0.031 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 302s [ 0.003, 0.032, -0.007], 302s [ 0.003, -0.007, 0.035]]) 302s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 302s [ 0.00118898, 0.01268246, -0.00277429], 302s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c3' 'uani' 0.04 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 302s [ 0.011, 0.041, -0.01 ], 302s [ 0.003, -0.01 , 0.035]]) 302s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 302s [ 0.0043596 , 0.0162494 , -0.00396327], 302s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c4' 'uani' 0.045 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 302s [ 0.014, 0.034, -0.01 ], 302s [-0.006, -0.01 , 0.045]]) 302s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 302s [ 0.00554858, 0.01347511, -0.00396327], 302s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c5' 'uani' 0.045 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 302s [ 0.011, 0.042, -0.01 ], 302s [-0.002, -0.01 , 0.035]]) 302s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 302s [ 0.0043596 , 0.01664573, -0.00396327], 302s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c6' 'uani' 0.038 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 302s [ 0.003, 0.026, -0.005], 302s [-0.002, -0.005, 0.044]]) 302s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 302s [ 0.00118898, 0.0103045 , -0.00198163], 302s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Function passed variables 'c7' 'uani' 0.029 None 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 302s _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)'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 302s _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]]] 302s _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]] 302s Multiply array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 302s [ 0.005, 0.028, -0.002], 302s [ 0.006, -0.002, 0.031]]) 302s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 302s [ 0.00198163, 0.01109715, -0.00079265], 302s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 302s [0. , 0.39632687, 0. ], 302s [0. , 0. , 0.90310853]]) 302s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 302s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 302s _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]]] 302s 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']} 302s 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]]] 302s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 302s Aliases for _space_group_symop.rt: [] 302s Executing function for _space_group_symop.rt: 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Function passed variables array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Function passed variables array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Function passed variables array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Function passed variables array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.r'] 302s _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]]] 302s _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]]] 302s 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']} 302s 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]]] 302s 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]] 302s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 302s Multiply 6.283185307179586 and 0.48150000000000004 302s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 302s Multiply 6.283185307179586 and -0.48150000000000004 302s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 302s Multiply 6.283185307179586 and -0.48150000000000004 302s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 302s Multiply 6.283185307179586 and 0.48150000000000004 302s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.072055605205534+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 302s Multiply 6.283185307179586 and 0.687 302s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 302s Multiply 6.283185307179586 and -0.687 302s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 302s Multiply 6.283185307179586 and -0.687 302s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 302s Multiply 6.283185307179586 and 0.687 302s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.072055605205534+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.625134479785285 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 302s Multiply 6.283185307179586 and 1.8042000000000002 302s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.625134479785285 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 302s Multiply 6.283185307179586 and -1.8042000000000002 302s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.625134479785285 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 302s Multiply 6.283185307179586 and -1.8042000000000002 302s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 302s Multiply (16.288222420822137+0.128j) and 0.625134479785285 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 302s Multiply 6.283185307179586 and 1.8042000000000002 302s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 302s Multiply 6.283185307179586 and 1.4862 302s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 302s Multiply 6.283185307179586 and -1.4862 302s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 302s Multiply 6.283185307179586 and -1.4862 302s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 302s Multiply 6.283185307179586 and 1.4862 302s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 302s Multiply 6.283185307179586 and 1.9274999999999998 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 302s Multiply 6.283185307179586 and -1.9274999999999998 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 302s Multiply 6.283185307179586 and -1.9274999999999998 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 302s Multiply 6.283185307179586 and 1.9274999999999998 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 302s Multiply 6.283185307179586 and 2.5134 302s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 302s Multiply 6.283185307179586 and -2.5134 302s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 302s Multiply 6.283185307179586 and -2.5134 302s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 302s Multiply 6.283185307179586 and 2.5134 302s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 302s Multiply 6.283185307179586 and 2.6577 302s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 302s Multiply 6.283185307179586 and -2.6577 302s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 302s Multiply 6.283185307179586 and -2.6577 302s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 302s Multiply 6.283185307179586 and 2.6577 302s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 302s Multiply 6.283185307179586 and 2.2275 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 302s Multiply 6.283185307179586 and -2.2275 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 302s Multiply 6.283185307179586 and -2.2275 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 302s Multiply 6.283185307179586 and 2.2275 302s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 302s Multiply 6.283185307179586 and 1.6461 302s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 302s Multiply 6.283185307179586 and -1.6461 302s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 302s Multiply 6.283185307179586 and -1.6461 302s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 302s Multiply 6.283185307179586 and 1.6461 302s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (2.4740406130885555+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 302s Multiply 6.283185307179586 and 0.8619 302s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 302s Multiply 6.283185307179586 and -0.8619 302s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 302s Multiply 6.283185307179586 and -0.8619 302s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 302s Multiply -1 and array([0, 0, 3]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 302s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 302s Multiply 6.283185307179586 and 0.8619 302s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 302s _space_group.multiplicity: is_value True provide_value True value 4 302s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site_aniso.U_23'] 302s _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)'] 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.136183774059499+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 302s Multiply 6.283185307179586 and 0.7978999999999999 302s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 302s Multiply 6.283185307179586 and 0.9769 302s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 302s Multiply 6.283185307179586 and -0.7978999999999999 302s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 302s Multiply 6.283185307179586 and 0.023100000000000037 302s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.136183774059499+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 302s Multiply 6.283185307179586 and 0.7452 302s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 302s Multiply 6.283185307179586 and 0.7872 302s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 302s Multiply 6.283185307179586 and -0.7452 302s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 302s Multiply 6.283185307179586 and 0.21280000000000002 302s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.136183774059499+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 302s Multiply 6.283185307179586 and 1.1721 302s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 302s Multiply 6.283185307179586 and 0.46929999999999994 302s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 302s Multiply 6.283185307179586 and -1.1721 302s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 302s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 302s Multiply 6.283185307179586 and 0.5307000000000001 302s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 302s Multiply 6.283185307179586 and 1.1884 302s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 302s Multiply 6.283185307179586 and 0.6976 302s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 302s Multiply 6.283185307179586 and -1.1884 302s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 302s Multiply 6.283185307179586 and 0.30240000000000006 302s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 302s Multiply 6.283185307179586 and 1.3129 302s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 302s Multiply 6.283185307179586 and 0.5278999999999999 302s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 302s Multiply 6.283185307179586 and -1.3129 302s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 302s Multiply 6.283185307179586 and 0.47209999999999996 302s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 302s Multiply 6.283185307179586 and 1.5866 302s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.958730971732089 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 302s Multiply 6.283185307179586 and 0.41100000000000014 302s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 302s Multiply 6.283185307179586 and -1.5866 302s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.958730971732089 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 302s Multiply 6.283185307179586 and 0.589 302s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 302s Multiply 6.283185307179586 and 1.7388 302s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 302s Multiply 6.283185307179586 and 0.46699999999999997 302s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 302s Multiply 6.283185307179586 and -1.7388 302s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 302s Multiply 6.283185307179586 and 0.533 302s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.972403145927135 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 302s Multiply 6.283185307179586 and 1.6203 302s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 302s Multiply 6.283185307179586 and 0.6353000000000001 302s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.972403145927135 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 302s Multiply 6.283185307179586 and -1.6203 302s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 302s Multiply 6.283185307179586 and 0.3647 302s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 302s Multiply 6.283185307179586 and 1.3462 302s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 302s Multiply 6.283185307179586 and 0.7487999999999999 302s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 302s Multiply 6.283185307179586 and -1.3462 302s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 302s Multiply 6.283185307179586 and 0.2512 302s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.954241951340578+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 302s Multiply 6.283185307179586 and 0.8965 302s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 302s Multiply 6.283185307179586 and 0.8219 302s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 302s Multiply 6.283185307179586 and -0.8965 302s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 302s Multiply -1 and array([0, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 302s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 302s Multiply 6.283185307179586 and 0.17810000000000004 302s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 302s _space_group.multiplicity: is_value True provide_value True value 4 302s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 302s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 302s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site_aniso.U_23'] 302s _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)'] 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.0055715899384134+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 302s Multiply 6.283185307179586 and 1.3484 302s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 302s Multiply 6.283185307179586 and 0.9264 302s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 302s Multiply 6.283185307179586 and -1.3484 302s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 302s [-0.00122291, 0.00518347, -0.00250548], 302s [ 0.00592163, -0.00250548, 0.03507102]]) 302s _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]]] 302s Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 302s Multiply 6.283185307179586 and 1.0736 302s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.0055715899384134+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 302s Multiply 6.283185307179586 and 1.1461000000000001 302s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 302s Multiply 6.283185307179586 and 0.8863 302s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 302s Multiply 6.283185307179586 and -1.1461000000000001 302s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 302s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 302s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 302s _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]]] 302s Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 302s Multiply 6.283185307179586 and 1.1137000000000001 302s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (7.0055715899384134+0.032j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 302s Multiply 6.283185307179586 and 1.4222000000000001 302s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 302s Multiply 6.283185307179586 and 0.7192 302s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 302s Multiply 6.283185307179586 and -1.4222000000000001 302s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 302s [-0.00045859, 0.00518347, -0.00250548], 302s [ 0.00626996, -0.00250548, 0.05219872]]) 302s _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]]] 302s Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 302s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 302s Multiply 6.283185307179586 and 1.2808000000000002 302s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 302s Multiply 6.283185307179586 and 1.6054 302s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.965677067624235 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 302s Multiply 6.283185307179586 and 0.7806 302s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 302s Multiply 6.283185307179586 and -1.6054 302s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 302s [ 0. , 0.0056547 , -0.0014317 ], 302s [ 0.00174166, -0.0014317 , 0.01875892]]) 302s _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]]] 302s Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.965677067624235 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 302s Multiply 6.283185307179586 and 1.2194 302s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 302s Multiply 6.283185307179586 and 1.6274 302s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 302s Multiply 6.283185307179586 and 0.7133999999999999 302s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 302s Multiply 6.283185307179586 and -1.6274 302s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 302s [ 0.00045859, 0.0050264 , -0.00250548], 302s [ 0.00104499, -0.00250548, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 302s Multiply 6.283185307179586 and 1.2866 302s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 302s Multiply 6.283185307179586 and 1.8655 302s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 302s Multiply 6.283185307179586 and 0.6321000000000002 302s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 302s Multiply 6.283185307179586 and -1.8655 302s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 302s [ 0.00168151, 0.00644007, -0.00357926], 302s [ 0.00104499, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 302s Multiply 6.283185307179586 and 1.3679 302s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 302s Multiply 6.283185307179586 and 2.0805 302s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 302s Multiply 6.283185307179586 and 0.6253000000000001 302s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 302s Multiply 6.283185307179586 and -2.0805 302s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 302s [ 0.0021401 , 0.00534055, -0.00357926], 302s [-0.00208999, -0.00357926, 0.03670223]]) 302s _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]]] 302s Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 302s Multiply 6.283185307179586 and 1.3747 302s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 302s Multiply 6.283185307179586 and 2.0648 302s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 302s Multiply 6.283185307179586 and 0.6908 302s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 302s Multiply 6.283185307179586 and -2.0648 302s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 302s [ 0.00168151, 0.00659715, -0.00357926], 302s [-0.00069666, -0.00357926, 0.02854618]]) 302s _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]]] 302s Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 302s Multiply 6.283185307179586 and 1.3092000000000001 302s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 302s Multiply 6.283185307179586 and 1.8259 302s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 302s Multiply 6.283185307179586 and 0.7690999999999999 302s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 302s Multiply 6.283185307179586 and -1.8259 302s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 302s [ 0.00045859, 0.00408395, -0.00178963], 302s [-0.00069666, -0.00178963, 0.03588662]]) 302s _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]]] 302s Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 302s Multiply 6.283185307179586 and 1.2309 302s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 302s _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] 302s _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'] 302s Multiply 4.0 and 1.0 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 302s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 302s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 302s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 302s _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'] 302s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 302s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 302s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 302s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 302s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 302s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 302s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 302s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 302s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 302s _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]] 302s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 302s 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)] 302s Multiply 4.0 and (4.815547239854071+0.009j) 302s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 302s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 302s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.operation_xyz'] 302s 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'] 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) 302s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[1., 0., 0.], 302s [0., 1., 0.], 302s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 302s Multiply 6.283185307179586 and 1.3514 302s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., 1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 302s Multiply 6.283185307179586 and 0.8669999999999999 302s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s _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]]] 302s Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) 302s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[-1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 302s Multiply 6.283185307179586 and -1.3514 302s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 302s Multiply -1 and array([1, 1, 1]) 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s _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]]] 302s Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 302s [ 0.00076432, 0.0043981 , -0.00071585], 302s [ 0.00208999, -0.00071585, 0.02528376]]) 302s _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]]] 302s Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) 302s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 302s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 302s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 302s _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]] 302s Multiply array([[ 1., 0., 0.], 302s [ 0., -1., 0.], 302s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 302s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 302s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 302s Multiply 6.283185307179586 and 1.133 302s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 302s _space_group.multiplicity: is_value True provide_value True value 4 302s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 302s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 302s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 302s 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']} 303s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)]. 303s Function passed variables (-24.483011935688957-0.14531513873147306j) 303s Function passed variables (-32.10013070476692-0.022105624142555236j) 303s Function passed variables (6.968572973478574+0.03567944175180271j) 303s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 303s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 303s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 303s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 303s 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']} 303s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 303s CIF_CORE3.0.06 is a DDLm dictionary 303s Import mode All applied to following frames 304s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 304s TEMPL_ATTR1.4.08 is a DDLm dictionary 304s Import mode All applied to following frames 304s [] 304s Loopable cats:[] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{} 304s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 304s COM_VAL1.4.05 is a DDLm dictionary 304s Import mode All applied to following frames 304s [] 304s Loopable cats:[] 304s Expansion list:{} 304s Expansion cat/obj values: {} 304s Keys for categories{} 304s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 304s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 304s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 304s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 304s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 304s Doing full dictionary initialisation 304s Target id: _atom_sites_cartn_transform.mat_32 304s Target id: atom_type 304s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 304s typelist = list() 304s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_atom_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 304s if type not in typelist: 304s typelist = drel_runtime.aug_append(typelist,type) 304s 304s 304s 304s for type in copy(typelist): 304s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 304s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 304s 304s 304s 304s Target id: _diffrn_standard_refln.hkl 304s Found explicit loop category alias: d for diffrn_standard_refln 304s Target id: _geom_hbond.distance_da 304s Found explicit loop category alias: g for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _refine_ls.f_calc_precision 304s Target id: _model_site.type_symbol 304s Target id: model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 304s atomlist = list() 304s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_atom_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 304s 304s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 304s 304s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 304s 304s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 304s 304s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 304s 304s 304s molelist = list() 304s dmin = ciffile['_geom.bond_distance_min'] 304s m = 0 304s n = 0 304s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 304s if m1!=0: 304s continue 304s 304s m = drel_runtime.aug_add(m,1) 304s 304s n = drel_runtime.aug_add(n,1) 304s 304s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 304s 304s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 304s 304s while True: 304s connect = "no" 304s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 304s if m2!=m: 304s continue 304s 304s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 304s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_space_group_symop.id'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for ns in __loop_range2: 304s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 304s bxyz,tran = Closest( axyz,a2,ciffile) 304s 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 304s 304s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 304s 304s if d>dmin and d %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for i in __loop_range1: 304s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for j in __loop_range2: 304s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 304s continue 304s 304s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 304s 304s d1 = numpy.linalg.norm( v1) 304s 304s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 304s continue 304s 304s 304s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 304s 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range3 = range(len(ciffile[__pycitems[0]])) 304s __loop_range3 = [a for a in __loop_range3 if a > j] 304s for k in __loop_range3: 304s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 304s continue 304s 304s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 304s 304s d2 = numpy.linalg.norm( v2) 304s 304s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 304s continue 304s 304s 304s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 304s 304s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 304s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 304s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 304s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 304s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 304s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 304s 304s 304s 304s 304s 304s 304s 304s 304s Target id: _space_group_symop.seitz_matrix 304s Target id: _model_site.radius_contact 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Target id: _refln.b_calc 304s Target id: _atom_site.site_symmetry_multiplicity 304s Found explicit loop category alias: a for atom_site 304s Target id: _cell.reciprocal_orthogonal_matrix 304s Target id: _refln.f_squared_meas_su 304s Target id: _geom_hbond.distance_dh 304s Found explicit loop category alias: g for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _cell.volume 304s Found explicit loop category alias: c for cell 304s Target id: _atom_site_aniso.matrix_b 304s Found explicit loop category alias: a for atom_site_aniso 304s Target id: _refln.b_meas 304s Target id: _display_colour.rgb 304s Found explicit loop category alias: c for display_colour 304s Target id: _cell.reciprocal_length_a 304s Target id: _model_site.fract_xyz 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _refine_diff.density_rms 304s Target id: _cell.reciprocal_metric_tensor 304s Found explicit loop category alias: c for cell 304s Target id: _refln.phase_calc 304s Target id: _cell_measurement_refln.hkl 304s Found explicit loop category alias: c for cell_measurement_refln 304s Target id: _atom_sites_cartn_transform.mat_13 304s Target id: _model_site.radius_bond 304s Found explicit loop category alias: m for model_site 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type 304s Target id: _cell.convert_uiso_to_uij 304s Found explicit loop category alias: c for cell 304s Target id: _refine_diff.density_min 304s Target id: _reflns.limit_max 304s Found explicit loop category alias: t for reflns 304s Target id: _refln.f_calc 304s Target id: _model_site.adp_eigen_system 304s Target id: _refln.f_squared_calc 304s Target id: _refln.f_meas_su 304s Target id: _atom_sites_cartn_transform.mat_21 304s Target id: _diffrn_refln.hkl 304s Found explicit loop category alias: a for diffrn_refln 304s Target id: _refln.a_calc 304s Target id: _cell.orthogonal_matrix 304s Found explicit loop category alias: c for cell 304s Target id: _geom_bond.distance 304s Found explicit loop category alias: b for geom_bond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _refln.f_meas 304s Target id: _atom_site.type_symbol 304s Target id: _refine_ls.r_factor_all 304s Target id: _diffrn_orient_matrix.ubij 304s Found explicit loop category alias: o for diffrn_orient_matrix 304s Target id: _diffrn_reflns_transf_matrix.tij 304s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 304s Target id: _atom_type.number_in_cell 304s Found explicit loop category alias: t for atom_type 304s Target id: _refln.f_squared_meas 304s Target id: _geom_contact.distance 304s Found explicit loop category alias: c for geom_contact 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _atom_type.key 304s Target id: _refln.f_complex 304s Found explicit loop category alias: r for refln 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_type_scat 304s Target id: _atom_sites_fract_transform.vector 304s Found explicit loop category alias: t for atom_sites_fract_transform 304s Target id: _cell.convert_uij_to_betaij 304s Found explicit loop category alias: c for cell 304s Target id: _refine_diff.density_max 304s Target id: _space_group_symop.t 304s Target id: _atom_site.fract_xyz 304s Found explicit loop category alias: a for atom_site 304s Target id: _atom_sites_fract_transform.matrix 304s Found explicit loop category alias: a for atom_sites_fract_transform 304s Target id: _refln.form_factor_table 304s Found explicit loop category alias: r for refln 304s Target id: _exptl_crystal.density_diffrn 304s Target id: _atom_site_aniso.type_symbol 304s Target id: _atom_site.cartn_xyz 304s Found explicit loop category alias: a for atom_site 304s Target id: _atom_type_scat.dispersion_real 304s Found explicit loop category alias: q for atom_type_scat 304s Target id: _atom_sites_cartn_transform.mat_11 304s Target id: _atom_sites_cartn_transform.mat_12 304s Target id: _cell.metric_tensor 304s Found explicit loop category alias: c for cell 304s Target id: _diffrn_orient_refln.hkl 304s Found explicit loop category alias: a for diffrn_orient_refln 304s Target id: _space_group_symop.id 304s Target id: _atom_sites_cartn_transform.mat_31 304s Target id: _diffrn_reflns.limit_min 304s Found explicit loop category alias: t for diffrn_reflns 304s Target id: _cell.vector_b 304s Target id: geom_torsion 304s Syntax error at position 1410, line 46736 token =, value = 304s Surrounding text: .atom_site_label_1 = m1.label 304s .atom_site_label_2 *= m2.label 304s .atom_site_label_3 = m3.label 304s 304s Syntax error in method for geom_torsion; leaving as is 304s ("", 'SyntaxError()') 304s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 304s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 304s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 304s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 304s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 304s tok = call_errorfunc(self.errorfunc, errtoken, self) 304s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 304s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 304s r = errorfunc(token) 304s ^^^^^^^^^^^^^^^^ 304s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 304s raise SyntaxError 304s None 304s Target id: _space_group.crystal_system 304s Target id: _atom_type.radius_contact 304s Target id: _geom_hbond.angle_dha 304s Found explicit loop category alias: a for geom_hbond 304s Found category used as item tag: subscribing 304s Set sub_subject to atom_site 304s Target id: _refln.sin_theta_over_lambda 304s Found explicit loop category alias: r for refln 304s Target id: geom_bond 304s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 304s dmin = ciffile['_geom.bond_distance_min'] 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for i in __loop_range1: 304s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for j in __loop_range2: 304s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 304s continue 304s 304s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 304s 304s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 304s continue 304s 304s 304s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 304s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 304s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 304s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 304s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 304s 304s 304s 304s 304s 304s 304s Target id: _cell.reciprocal_angle_alpha 304s Found explicit loop category alias: c for cell 304s Target id: _atom_sites_cartn_transform.mat_23 304s Target id: _model_site.cartn_xyz 304s Found explicit loop category alias: m for model_site 304s Target id: _atom_type_scat.hi_ang_fox_coeffs 304s Found explicit loop category alias: t for atom_type_scat 304s Target id: _atom_type_scat.dispersion 304s Found explicit loop category alias: s for atom_type_scat 304s Target id: _reflns.limit_min 304s Found explicit loop category alias: t for reflns 304s Target id: _exptl_crystal.f_000 304s Target id: geom_contact 304s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range1 = range(len(ciffile[__pycitems[0]])) 304s for __pi1 in __loop_range1: 304s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 304s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 304s 304s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_model_site.label'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range2 = range(len(ciffile[__pycitems[0]])) 304s for __pi2 in __loop_range2: 304s if ciffile["_model_site.symop"][__pi2]!='1_555': 304s continue 304s 304s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 304s 304s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 304s 304s label = ciffile["_model_site.label"][__pi2] 304s 304s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 304s print('names in cat = %s' % repr(__pyallitems)) 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('names in cat -> %s' % repr(__pycitems)) 304s if len(__pycitems)==0: 304s __pydummy = ciffile['_space_group_symop.id'] 304s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 304s print('After category creation, names in cat ->' + repr(__pycitems)) 304s 304s __loop_range3 = range(len(ciffile[__pycitems[0]])) 304s for ns in __loop_range3: 304s 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]) 304s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 304s tran = list( StarList([i,j,k])) 304s bxyz = drel_runtime.drel_add(axyz,tran) 304s 304s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 304s 304s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 304s 304s if dradc: 304s continue 304s 304s 304s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 304s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 304s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 304s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 304s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s 304s Target id: _exptl_crystal.colour 304s Target id: _cell.reciprocal_length_b 304s Target id: _space_group_symop.r 304s Target id: _atom_sites_cartn_transform.matrix 304s Target id: _atom_sites_cartn_transform.mat_22 304s Target id: _atom_type_scat.dispersion_imag 304s Found explicit loop category alias: q for atom_type_scat 304s Target id: _cell.vector_c 304s Target id: _cell.reciprocal_angle_beta 304s Found explicit loop category alias: c for cell 304s Target id: _cell.atomic_mass 304s Target id: _atom_site_aniso.matrix_u 304s Found explicit loop category alias: a for atom_site_aniso 304s Target id: _cell.reciprocal_vector_b 304s Found explicit loop category alias: c for cell 304s 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 }"] 304s 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 }'] 304s 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 }"] 304s 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 }"] 304s 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 }"] 304s 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 }'] 304s 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 }'] 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 304s def SymLat (s,ciffile): 304s if s[0]==' ': 304s v = StarList([5,5,5]) 304s 304s else: 304s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 304s 304s SymLat = numpy.subtract(v,5) 304s 304s 304s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 304s def SeitzFromJones (j,ciffile): 304s joneschrs = "123456xyz/,+- " 304s 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') 304s 304s axis = 0 304s 304s sign = 1 304s 304s inum = 0 304s 304s for i in range(0,numpy.subtract(len( j),1)+1,1): 304s c = j[i] 304s if c not in joneschrs: 304s print( 'illegal char in symmetry xyz') 304s 304s 304s if c==' ': 304s continue 304s 304s 304s if c==',': 304s axis = drel_runtime.aug_add(axis,1) 304s inum = 0 304s 304s sign = 1 304s 304s 304s elif c=='+': 304s sign = drel_runtime.drel_dot(+1,1) 304s 304s elif c=='-': 304s sign = drel_runtime.drel_dot(-1,1) 304s 304s elif c=='x': 304s s[axis,0] = sign 304s 304s elif c=='y': 304s s[axis,1] = sign 304s 304s elif c=='z': 304s s[axis,2] = sign 304s 304s else: 304s if inum==0: 304s m = int( c) 304s 304s if inum==1 and c!='/': 304s print( 'illegal num in symmetry xyz') 304s 304s 304s if inum==2: 304s n = int( c) 304s if n==5: 304s print( 'illegal translation in symmetry xyz') 304s 304s 304s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 304s 304s sign = 1 304s 304s 304s 304s inum = drel_runtime.aug_add(inum,1) 304s 304s 304s 304s 304s 304s SeitzFromJones = s 304s 304s 304s return SeitzFromJones 304s 304s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 304s All recursive calls will set allow_defaults to False 304s Recursion watch: call stack: ['_atom_type.number_in_cell'] 304s Aliases for _atom_type.number_in_cell: [('_atom_type.number_in_cell', ['_atom_type.number_in_cell', '_atom_type_number_in_cell'])] 304s Executing function for _atom_type.number_in_cell: 304s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 304s Function passed variables 'o' 304s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 304s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 304s _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)'] 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.type_symbol'] 304s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 304s Executing function for _atom_site.type_symbol: 304s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 304s Function passed variables 'o1' 304s Function passed variables 'o2' 304s Function passed variables 'o3' 304s Function passed variables 'c1' 304s Function passed variables 'c2' 304s Function passed variables 'c3' 304s Function passed variables 'c4' 304s Function passed variables 'c5' 304s Function passed variables 'c6' 304s Function passed variables 'c7' 304s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 304s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s 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']} 304s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity'] 304s 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'])] 304s Executing function for _atom_site.site_symmetry_multiplicity: 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 304s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 304s Executing function for _atom_site.fract_xyz: 304s _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)'] 304s _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)'] 304s _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)'] 304s Function passed variables 0.5505 0.6374 0.1605 304s Function passed variables 0.4009 0.5162 0.229 304s Function passed variables 0.2501 0.5707 0.6014 304s Function passed variables 0.417 0.693 0.4954 304s Function passed variables 0.3145 0.6704 0.6425 304s Function passed variables 0.2789 0.7488 0.8378 304s Function passed variables 0.3417 0.8529 0.8859 304s Function passed variables 0.4445 0.8778 0.7425 304s Function passed variables 0.4797 0.7975 0.5487 304s Function passed variables 0.4549 0.6092 0.2873 304s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 304s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 304s _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]] 304s 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']} 304s 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]] 304s Function passed variables [0.5505, 0.6374, 0.1605] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz'] 304s _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'] 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 304s Aliases for _space_group_symop.r: [] 304s Executing function for _space_group_symop.r: 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 304s Aliases for _space_group_symop.seitz_matrix: [] 304s Executing function for _space_group_symop.seitz_matrix: 304s _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'] 304s Function passed variables '+x,+y,+z' 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Function passed variables '1/2-x,1/2+y,-z' 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Function passed variables '-x,-y,-z' 304s Multiply -1 and 1 304s Multiply -1 and 1 304s Multiply -1 and 1 304s Function passed variables '1/2+x,1/2-y,+z' 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply 1 and 1 304s Multiply -1 and 1 304s Multiply 1 and 1 304s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 304s _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'] 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s 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']} 304s 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]]] 304s 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]] 304s 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]] 304s 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]] 304s 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]] 304s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 304s _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]]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s 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']} 304s 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]]] 304s 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] 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 304s Aliases for _space_group_symop.t: [] 304s Executing function for _space_group_symop.t: 304s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 304s Function passed variables array([[1., 0., 0., 0.], 304s [0., 1., 0., 0.], 304s [0., 0., 1., 0.], 304s [0., 0., 0., 1.]]) 304s Function passed variables array([[-1. , 0. , 0. , 0.5], 304s [ 0. , 1. , 0. , 0.5], 304s [ 0. , 0. , -1. , 0. ], 304s [ 0. , 0. , 0. , 1. ]]) 304s Function passed variables array([[-1., 0., 0., 0.], 304s [ 0., -1., 0., 0.], 304s [ 0., 0., -1., 0.], 304s [ 0., 0., 0., 1.]]) 304s Function passed variables array([[ 1. , 0. , 0. , 0.5], 304s [ 0. , -1. , 0. , 0.5], 304s [ 0. , 0. , 1. , 0. ], 304s [ 0. , 0. , 0. , 1. ]]) 304s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 304s _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]]] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s 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']} 304s 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]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s Recursion watch: call stack: ['_atom_type.number_in_cell', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 304s Aliases for _space_group.multiplicity: [] 304s Executing function for _space_group.multiplicity: 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s Set _space_group.multiplicity to derived value 4 304s Function passed variables [0.4009, 0.5162, 0.229] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.2501, 0.5707, 0.6014] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.417, 0.693, 0.4954] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.3145, 0.6704, 0.6425] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.2789, 0.7488, 0.8378] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.3417, 0.8529, 0.8859] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4445, 0.8778, 0.7425] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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']x 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4797, 0.7975, 0.5487] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Function passed variables [0.4549, 0.6092, 0.2873] 304s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 304s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 304s _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'] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[1., 0., 0.], 304s [0., 1., 0.], 304s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., 1., 0.], 304s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[-1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 304s Multiply array([[ 1., 0., 0.], 304s [ 0., -1., 0.], 304s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 304s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 304s _space_group.multiplicity: is_value True provide_value True value 4 304s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 304s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 304s _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] 304s 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']} 304s 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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s Function passed variables 'c' 304s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 304s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 304s _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)'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 304s _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'] 304s _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] 304s Multiply 1.0 and 4.0 304s Function passed variables 'h' 306s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 306s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 306s _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)'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 306s Adding _atom_type.number_in_cell, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.atomic_mass'] 306s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 306s _atom_type.number_in_cell: is_value True provide_value False value [12.0, 28.0, 0.0] 306s Turning [12.0, 28.0, 0.0] into string 306s 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']} 306s Set _atom_type.number_in_cell to derived value [12.0, 28.0, 0.0] 306s Result: [12.0, 28.0, 0.0] Target: ['12', '28', '24'] 306s CIF_CORE3.0.06 is a DDLm dictionary 306s Import mode All applied to following frames 306s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 306s TEMPL_ATTR1.4.08 is a DDLm dictionary 306s Import mode All applied to following frames 306s [] 306s Loopable cats:[] 306s Expansion list:{} 306s Expansion cat/obj values: {} 306s Keys for categories{} 306s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 306s COM_VAL1.4.05 is a DDLm dictionary 306s Import mode All applied to following frames 306s [] 306s Loopable cats:[] 306s Expansion list:{} 306s Expansion cat/obj values: {} 306s Keys for categories{} 306s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 306s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 306s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 306s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 307s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 307s Doing full dictionary initialisation 307s Target id: _atom_sites_cartn_transform.mat_32 307s Target id: atom_type 307s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 307s typelist = list() 307s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_atom_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for __pi1 in __loop_range1: 307s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 307s if type not in typelist: 307s typelist = drel_runtime.aug_append(typelist,type) 307s 307s 307s 307s for type in copy(typelist): 307s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 307s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 307s 307s 307s 307s Target id: _diffrn_standard_refln.hkl 307s Found explicit loop category alias: d for diffrn_standard_refln 307s Target id: _geom_hbond.distance_da 307s Found explicit loop category alias: g for geom_hbond 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _refine_ls.f_calc_precision 307s Target id: _model_site.type_symbol 307s Target id: model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 307s atomlist = list() 307s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_atom_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for __pi1 in __loop_range1: 307s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 307s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 307s 307s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 307s 307s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 307s 307s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 307s 307s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 307s 307s 307s molelist = list() 307s dmin = ciffile['_geom.bond_distance_min'] 307s m = 0 307s n = 0 307s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 307s if m1!=0: 307s continue 307s 307s m = drel_runtime.aug_add(m,1) 307s 307s n = drel_runtime.aug_add(n,1) 307s 307s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 307s 307s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 307s 307s while True: 307s connect = "no" 307s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 307s if m2!=m: 307s continue 307s 307s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 307s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 307s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_space_group_symop.id'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range2 = range(len(ciffile[__pycitems[0]])) 307s for ns in __loop_range2: 307s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 307s bxyz,tran = Closest( axyz,a2,ciffile) 307s 307s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 307s 307s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 307s 307s if d>dmin and d %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for i in __loop_range1: 307s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range2 = range(len(ciffile[__pycitems[0]])) 307s for j in __loop_range2: 307s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 307s continue 307s 307s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 307s 307s d1 = numpy.linalg.norm( v1) 307s 307s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 307s continue 307s 307s 307s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 307s 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range3 = range(len(ciffile[__pycitems[0]])) 307s __loop_range3 = [a for a in __loop_range3 if a > j] 307s for k in __loop_range3: 307s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 307s continue 307s 307s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 307s 307s d2 = numpy.linalg.norm( v2) 307s 307s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 307s continue 307s 307s 307s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 307s 307s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 307s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 307s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 307s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 307s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 307s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 307s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 307s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 307s 307s 307s 307s 307s 307s 307s 307s 307s Target id: _space_group_symop.seitz_matrix 307s Target id: _model_site.radius_contact 307s Found explicit loop category alias: m for model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s Target id: _refln.b_calc 307s Target id: _atom_site.site_symmetry_multiplicity 307s Found explicit loop category alias: a for atom_site 307s Target id: _cell.reciprocal_orthogonal_matrix 307s Target id: _refln.f_squared_meas_su 307s Target id: _geom_hbond.distance_dh 307s Found explicit loop category alias: g for geom_hbond 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _cell.volume 307s Found explicit loop category alias: c for cell 307s Target id: _atom_site_aniso.matrix_b 307s Found explicit loop category alias: a for atom_site_aniso 307s Target id: _refln.b_meas 307s Target id: _display_colour.rgb 307s Found explicit loop category alias: c for display_colour 307s Target id: _cell.reciprocal_length_a 307s Target id: _model_site.fract_xyz 307s Found explicit loop category alias: m for model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _refine_diff.density_rms 307s Target id: _cell.reciprocal_metric_tensor 307s Found explicit loop category alias: c for cell 307s Target id: _refln.phase_calc 307s Target id: _cell_measurement_refln.hkl 307s Found explicit loop category alias: c for cell_measurement_refln 307s Target id: _atom_sites_cartn_transform.mat_13 307s Target id: _model_site.radius_bond 307s Found explicit loop category alias: m for model_site 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type 307s Target id: _cell.convert_uiso_to_uij 307s Found explicit loop category alias: c for cell 307s Target id: _refine_diff.density_min 307s Target id: _reflns.limit_max 307s Found explicit loop category alias: t for reflns 307s Target id: _refln.f_calc 307s Target id: _model_site.adp_eigen_system 307s Target id: _refln.f_squared_calc 307s Target id: _refln.f_meas_su 307s Target id: _atom_sites_cartn_transform.mat_21 307s Target id: _diffrn_refln.hkl 307s Found explicit loop category alias: a for diffrn_refln 307s Target id: _refln.a_calc 307s Target id: _cell.orthogonal_matrix 307s Found explicit loop category alias: c for cell 307s Target id: _geom_bond.distance 307s Found explicit loop category alias: b for geom_bond 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _refln.f_meas 307s Target id: _atom_site.type_symbol 307s Target id: _refine_ls.r_factor_all 307s Target id: _diffrn_orient_matrix.ubij 307s Found explicit loop category alias: o for diffrn_orient_matrix 307s Target id: _diffrn_reflns_transf_matrix.tij 307s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 307s Target id: _atom_type.number_in_cell 307s Found explicit loop category alias: t for atom_type 307s Target id: _refln.f_squared_meas 307s Target id: _geom_contact.distance 307s Found explicit loop category alias: c for geom_contact 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _atom_type.key 307s Target id: _refln.f_complex 307s Found explicit loop category alias: r for refln 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_type_scat 307s Target id: _atom_sites_fract_transform.vector 307s Found explicit loop category alias: t for atom_sites_fract_transform 307s Target id: _cell.convert_uij_to_betaij 307s Found explicit loop category alias: c for cell 307s Target id: _refine_diff.density_max 307s Target id: _space_group_symop.t 307s Target id: _atom_site.fract_xyz 307s Found explicit loop category alias: a for atom_site 307s Target id: _atom_sites_fract_transform.matrix 307s Found explicit loop category alias: a for atom_sites_fract_transform 307s Target id: _refln.form_factor_table 307s Found explicit loop category alias: r for refln 307s Target id: _exptl_crystal.density_diffrn 307s Target id: _atom_site_aniso.type_symbol 307s Target id: _atom_site.cartn_xyz 307s Found explicit loop category alias: a for atom_site 307s Target id: _atom_type_scat.dispersion_real 307s Found explicit loop category alias: q for atom_type_scat 307s Target id: _atom_sites_cartn_transform.mat_11 307s Target id: _atom_sites_cartn_transform.mat_12 307s Target id: _cell.metric_tensor 307s Found explicit loop category alias: c for cell 307s Target id: _diffrn_orient_refln.hkl 307s Found explicit loop category alias: a for diffrn_orient_refln 307s Target id: _space_group_symop.id 307s Target id: _atom_sites_cartn_transform.mat_31 307s Target id: _diffrn_reflns.limit_min 307s Found explicit loop category alias: t for diffrn_reflns 307s Target id: _cell.vector_b 307s Target id: geom_torsion 307s Syntax error at position 1410, line 52790 token =, value = 307s Surrounding text: .atom_site_label_1 = m1.label 307s .atom_site_label_2 *= m2.label 307s .atom_site_label_3 = m3.label 307s 307s Syntax error in method for geom_torsion; leaving as is 307s ("", 'SyntaxError()') 307s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 307s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 307s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 307s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 307s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 307s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 307s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 307s tok = call_errorfunc(self.errorfunc, errtoken, self) 307s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 307s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 307s r = errorfunc(token) 307s ^^^^^^^^^^^^^^^^ 307s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 307s raise SyntaxError 307s None 307s Target id: _space_group.crystal_system 307s Target id: _atom_type.radius_contact 307s Target id: _geom_hbond.angle_dha 307s Found explicit loop category alias: a for geom_hbond 307s Found category used as item tag: subscribing 307s Set sub_subject to atom_site 307s Target id: _refln.sin_theta_over_lambda 307s Found explicit loop category alias: r for refln 307s Target id: geom_bond 307s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 307s dmin = ciffile['_geom.bond_distance_min'] 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for i in __loop_range1: 307s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range2 = range(len(ciffile[__pycitems[0]])) 307s for j in __loop_range2: 307s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 307s continue 307s 307s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 307s 307s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 307s continue 307s 307s 307s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 307s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 307s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 307s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 307s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 307s 307s 307s 307s 307s 307s 307s Target id: _cell.reciprocal_angle_alpha 307s Found explicit loop category alias: c for cell 307s Target id: _atom_sites_cartn_transform.mat_23 307s Target id: _model_site.cartn_xyz 307s Found explicit loop category alias: m for model_site 307s Target id: _atom_type_scat.hi_ang_fox_coeffs 307s Found explicit loop category alias: t for atom_type_scat 307s Target id: _atom_type_scat.dispersion 307s Found explicit loop category alias: s for atom_type_scat 307s Target id: _reflns.limit_min 307s Found explicit loop category alias: t for reflns 307s Target id: _exptl_crystal.f_000 307s Target id: geom_contact 307s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range1 = range(len(ciffile[__pycitems[0]])) 307s for __pi1 in __loop_range1: 307s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 307s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 307s 307s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_model_site.label'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range2 = range(len(ciffile[__pycitems[0]])) 307s for __pi2 in __loop_range2: 307s if ciffile["_model_site.symop"][__pi2]!='1_555': 307s continue 307s 307s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 307s 307s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 307s 307s label = ciffile["_model_site.label"][__pi2] 307s 307s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 307s print('names in cat = %s' % repr(__pyallitems)) 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('names in cat -> %s' % repr(__pycitems)) 307s if len(__pycitems)==0: 307s __pydummy = ciffile['_space_group_symop.id'] 307s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 307s print('After category creation, names in cat ->' + repr(__pycitems)) 307s 307s __loop_range3 = range(len(ciffile[__pycitems[0]])) 307s for ns in __loop_range3: 307s 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]) 307s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 307s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 307s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 307s tran = list( StarList([i,j,k])) 307s bxyz = drel_runtime.drel_add(axyz,tran) 307s 307s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 307s 307s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 307s 307s if dradc: 307s continue 307s 307s 307s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 307s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 307s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 307s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 307s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 307s 307s 307s 307s 307s 307s 307s 307s 307s 307s 307s 307s 307s Target id: _exptl_crystal.colour 307s Target id: _cell.reciprocal_length_b 307s Target id: _space_group_symop.r 307s Target id: _atom_sites_cartn_transform.matrix 307s Target id: _atom_sites_cartn_transform.mat_22 307s Target id: _atom_type_scat.dispersion_imag 307s Found explicit loop category alias: q for atom_type_scat 307s Target id: _cell.vector_c 307s Target id: _cell.reciprocal_angle_beta 307s Found explicit loop category alias: c for cell 307s Target id: _cell.atomic_mass 307s Target id: _atom_site_aniso.matrix_u 307s Found explicit loop category alias: a for atom_site_aniso 307s Target id: _cell.reciprocal_vector_b 307s Found explicit loop category alias: c for cell 307s 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 }"] 307s 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 }'] 307s 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 }"] 307s 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 }"] 307s 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 }"] 307s 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 }'] 307s 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 }'] 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 307s def SymLat (s,ciffile): 307s if s[0]==' ': 307s v = StarList([5,5,5]) 307s 307s else: 307s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 307s 307s SymLat = numpy.subtract(v,5) 307s 307s 307s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 307s def SeitzFromJones (j,ciffile): 307s joneschrs = "123456xyz/,+- " 307s 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') 307s 307s axis = 0 307s 307s sign = 1 307s 307s inum = 0 307s 307s for i in range(0,numpy.subtract(len( j),1)+1,1): 307s c = j[i] 307s if c not in joneschrs: 307s print( 'illegal char in symmetry xyz') 307s 307s 307s if c==' ': 307s continue 307s 307s 307s if c==',': 307s axis = drel_runtime.aug_add(axis,1) 307s inum = 0 307s 307s sign = 1 307s 307s 307s elif c=='+': 307s sign = drel_runtime.drel_dot(+1,1) 307s 307s elif c=='-': 307s sign = drel_runtime.drel_dot(-1,1) 307s 307s elif c=='x': 307s s[axis,0] = sign 307s 307s elif c=='y': 307s s[axis,1] = sign 307s 307s elif c=='z': 307s s[axis,2] = sign 307s 307s else: 307s if inum==0: 307s m = int( c) 307s 307s if inum==1 and c!='/': 307s print( 'illegal num in symmetry xyz') 307s 307s 307s if inum==2: 307s n = int( c) 307s if n==5: 307s print( 'illegal translation in symmetry xyz') 307s 307s 307s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 307s 307s sign = 1 307s 307s 307s 307s inum = drel_runtime.aug_add(inum,1) 307s 307s 307s 307s 307s 307s SeitzFromJones = s 307s 307s 307s return SeitzFromJones 307s 307s _refln.F_calc: is_value False provide_value False value ['23.993', '32.058', '6.604'] 307s All recursive calls will set allow_defaults to False 307s Recursion watch: call stack: ['_refln.F_calc'] 307s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 307s Executing function for _refln.f_calc: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 307s Aliases for _refln.f_complex: [] 307s Executing function for _refln.f_complex: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.hkl'] 307s Aliases for _refln.hkl: [('_refln.hkl', ['_refln.hkl'])] 307s Executing function for _refln.hkl: 307s _refln.index_h: is_value False provide_value True value ['0', '0', '1'] 307s _refln.index_k: is_value False provide_value True value ['0', '1', '1'] 307s _refln.index_l: is_value False provide_value True value ['3', '1', '1'] 307s Function passed variables 0 0 3 307s Function passed variables 0 1 1 307s Function passed variables 1 1 1 307s Adding _refln.hkl, found pre-existing names: ['_refln.index_k', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 307s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 307s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 307s 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']} 307s Set _refln.hkl to derived value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 307s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 307s Executing function for _refln.form_factor_table: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 307s 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'])] 307s Executing function for _refln.sin_theta_over_lambda: 307s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 307s Function passed variables array([0, 0, 3]) 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda', '_cell.reciprocal_metric_tensor'] 307s Aliases for _cell.reciprocal_metric_tensor: [] 307s Executing function for _cell.reciprocal_metric_tensor: 307s 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'] 307s Aliases for _cell.reciprocal_vector_a: [] 307s Executing function for _cell.reciprocal_vector_a: 307s 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'] 307s Aliases for _cell.vector_b: [] 307s Executing function for _cell.vector_b: 307s 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'] 307s Aliases for _cell.orthogonal_matrix: [('_cell.orthogonal_matrix', ['_cell.orthogonal_matrix'])] 307s Executing function for _cell.orthogonal_matrix: 307s _cell.length_a: is_value False provide_value True value '11.520(12)' 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s Multiply 11.52 and 0.9998942911478927 307s 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'] 307s Aliases for _cell.reciprocal_angle_gamma: [('_cell.reciprocal_angle_gamma', ['_cell_reciprocal_angle_gamma', '_cell.reciprocal_angle_gamma'])] 307s Executing function for _cell.reciprocal_angle_gamma: 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s Multiply 6.123233995736766e-17 and -0.014539825647274367 307s _cell.angle_gamma: is_value False provide_value True value '90.00000' 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s Multiply 1.0 and 0.9998942911478927 307s Set _cell.reciprocal_angle_gamma to derived value 90.00000000000001 307s Multiply 11.518782234023725 and 1.0 307s _cell.length_a: is_value False provide_value True value '11.520(12)' 307s Multiply -1 and 11.52 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s Multiply -11.52 and 0.9998942911478927 307s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 307s Multiply -11.518782234023725 and -1.6081226496766364e-16 307s _cell.length_b: is_value False provide_value True value '11.210(11)' 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s Multiply 11.21 and 1.0 307s _cell.length_a: is_value False provide_value True value '11.520(12)' 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s Multiply 11.52 and -0.014539825647274367 307s _cell.length_b: is_value False provide_value True value '11.210(11)' 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s Multiply 11.21 and 6.123233995736766e-17 307s _cell.length_c: is_value False provide_value True value '4.920(5)' 307s Set _cell.orthogonal_matrix to derived value [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] 307s Multiply [[11.518782234023725, 0, 0], [1.8523614607226397e-15, 11.21, 0], [-0.1674987914566007, 6.864145309220915e-16, 4.92]] and matrix([[0., 1., 0.]]) 307s Set _cell.vector_b to derived value array([0.00000000e+00, 1.12100000e+01, 6.86414531e-16]) 307s 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'] 307s Aliases for _cell.vector_c: [('_cell.vector_c', ['_cell.vector_c'])] 307s Executing function for _cell.vector_c: 307s _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]] 307s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 307s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 307s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[0., 0., 1.]]) 307s Set _cell.vector_c to derived value array([0. , 0. , 4.92]) 307s _cell.volume: is_value False provide_value True value '635.3' 307s Set _cell.reciprocal_vector_a to derived value array([0.08681442, 0. , 0. ]) 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s Multiply array([0.08681442, 0. , 0. ]) and array([0.08681442, 0. , 0. ]) 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s 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'] 307s Aliases for _cell.reciprocal_vector_b: [] 307s Executing function for _cell.reciprocal_vector_b: 307s _cell.vector_c: is_value False provide_value True value [0.0, 0.0, 4.92] 307s 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'] 307s Aliases for _cell.vector_a: [] 307s Executing function for _cell.vector_a: 307s _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]] 307s Multiply array([[ 1.15187822e+01, 0.00000000e+00, 0.00000000e+00], 307s [ 1.85236146e-15, 1.12100000e+01, 0.00000000e+00], 307s [-1.67498791e-01, 6.86414531e-16, 4.92000000e+00]]) and matrix([[1., 0., 0.]]) 307s Set _cell.vector_a to derived value array([ 1.15187822e+01, 1.85236146e-15, -1.67498791e-01]) 307s _cell.volume: is_value False provide_value True value '635.3' 307s Set _cell.reciprocal_vector_b to derived value array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 307s Multiply array([0.08681442, 0. , 0. ]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s 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'] 307s Aliases for _cell.reciprocal_vector_c: [] 307s Executing function for _cell.reciprocal_vector_c: 307s _cell.vector_a: is_value False provide_value True value [11.518782234023725, 1.8523614607226397e-15, -0.1674987914566007] 307s _cell.vector_b: is_value False provide_value True value [0.0, 11.21, 6.864145309220915e-16] 307s _cell.volume: is_value False provide_value True value '635.3' 307s Set _cell.reciprocal_vector_c to derived value array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 307s Multiply array([0.08681442, 0. , 0. ]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([0.08681442, 0. , 0. ]) 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s Multiply array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([0.08681442, 0. , 0. ]) 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([-1.43453776e-17, 8.92057431e-02, 0.00000000e+00]) 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s Multiply array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) and array([ 2.95555085e-03, -1.24455525e-17, 2.03251297e-01]) 307s 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]] 307s 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]] 307s Multiply array([ 7.69753283e-04, -3.45783976e-18, 1.23959475e-01]) and array([0, 0, 3]) 307s Function passed variables array([0, 1, 1]) 307s _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]] 307s Multiply array([0, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 307s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 307s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 307s Multiply array([0.00025658, 0.00795766, 0.04131982]) and array([0, 1, 1]) 307s Function passed variables array([1, 1, 1]) 307s _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]] 307s Multiply array([1, 1, 1]) and array([[ 7.53674324e-03, -1.24538561e-18, 2.56584428e-04], 307s [-1.24538561e-18, 7.95766460e-03, -1.15261325e-18], 307s [ 2.56584428e-04, -1.15261325e-18, 4.13198249e-02]]) 307s Multiply array([0.00779333, 0.00795766, 0.04157641]) and array([1, 1, 1]) 307s Adding _refln.sin_theta_over_lambda, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas'] 307s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 307s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 307s 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']} 307s Set _refln.sin_theta_over_lambda to derived value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 307s Function passed variables 0.3049091767668818 307s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 307s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 307s _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'] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 307s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 307s Warning: no way of deriving item _diffrn_radiation.probe, allow_defaults is False 307s Derivation of _diffrn_radiation.probe failed, None returned 307s Warning: no way of deriving item _refln.form_factor_table, allow_defaults is False 307s Derivation of _refln.form_factor_table failed, None returned 307s Warning: no way of deriving item _refln.f_complex, allow_defaults is False 307s Derivation of _refln.f_complex failed, None returned 307s Warning: no way of deriving item _refln.f_calc, allow_defaults is False 307s All recursive calls will set allow_defaults to True 307s Recursion watch: call stack: ['_refln.F_calc'] 307s Aliases for _refln.F_calc: [('_refln.f_calc', ['_refln.F_calc', '_refln_F_calc'])] 307s Executing function for _refln.f_calc: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex'] 307s Aliases for _refln.f_complex: [] 307s Executing function for _refln.f_complex: 307s _refln.hkl: is_value False provide_value True value [[0, 0, 3], [0, 1, 1], [1, 1, 1]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table'] 307s Aliases for _refln.form_factor_table: [('_refln.form_factor_table', ['_refln.form_factor_table'])] 307s Executing function for _refln.form_factor_table: 307s _refln.sin_theta_over_lambda: is_value True provide_value True value [0.3049091767668818, 0.11099266814183356, 0.11971570659257973] 307s Function passed variables 0.3049091767668818 307s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 307s names in cat -> ['_atom_type_scat.source', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real'] 307s _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'] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_diffrn_radiation.probe'] 307s Aliases for _diffrn_radiation.probe: [('_diffrn_radiation.probe', ['_diffrn_radiation.probe', '_diffrn_radiation_probe'])] 307s Set _diffrn_radiation.probe to derived value 'x-ray' 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_refln.form_factor_table', '_atom_type_scat.cromer_mann_coeffs'] 307s Aliases for _atom_type_scat.cromer_mann_coeffs: [] 307s Executing function for _atom_type_scat.cromer_mann_coeffs: 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_c: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [0.2508, 0.2156, 0.003038] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_c, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s 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']} 307s Set _atom_type_scat.cromer_mann_c to derived value [0.2508, 0.2156, 0.003038] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_a1: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [3.0485, 2.31, 0.493002] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_a1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s 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']} 307s Set _atom_type_scat.cromer_mann_a1 to derived value [3.0485, 2.31, 0.493002] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_b1: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [13.2771, 20.8439, 10.5109] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_b1, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s 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']} 307s Set _atom_type_scat.cromer_mann_b1 to derived value [13.2771, 20.8439, 10.5109] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_a2: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [2.2868, 1.02, 0.322912] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_a2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s 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']} 307s Set _atom_type_scat.cromer_mann_a2 to derived value [2.2868, 1.02, 0.322912] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_b2: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [5.7011, 10.2075, 26.1257] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_b2, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s 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']} 307s Set _atom_type_scat.cromer_mann_b2 to derived value [5.7011, 10.2075, 26.1257] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_a3: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [1.5463, 1.5886, 0.140191] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_a3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s 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']} 307s Set _atom_type_scat.cromer_mann_a3 to derived value [1.5463, 1.5886, 0.140191] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_b3: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [0.3239, 0.5687, 3.14236] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_b3, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s 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']} 307s Set _atom_type_scat.cromer_mann_b3 to derived value [0.3239, 0.5687, 3.14236] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_a4: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [0.867, 0.865, 0.04081] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_a4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s 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']} 307s Set _atom_type_scat.cromer_mann_a4 to derived value [0.867, 0.865, 0.04081] 307s 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'] 307s Aliases for _atom_type_scat.cromer_mann_b4: [] 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Indexed on _atom_type.symbol to get [32.9089, 51.6512, 57.7997] for ['o', 'c', 'h'] 307s Adding _atom_type_scat.cromer_mann_b4, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s 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']} 307s Set _atom_type_scat.cromer_mann_b4 to derived value [32.9089, 51.6512, 57.7997] 307s Function passed variables 0.2508 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.867 32.9089 307s Function passed variables 0.2156 2.31 20.8439 1.02 10.2075 1.5886 0.5687 0.865 51.6512 307s Function passed variables 0.003038 0.493002 10.5109 0.322912 26.1257 0.140191 3.14236 0.04081 57.7997 307s Adding _atom_type_scat.cromer_mann_coeffs, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _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]] 307s 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']} 307s 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]] 307s Multiply -1 and 13.2771 307s Multiply -13.2771 and 0.3049091767668818 307s Multiply -4.048309630851566 and 0.3049091767668818 307s Multiply 3.0485 and 0.2910189898159272 307s Multiply -1 and 5.7011 307s Multiply -5.7011 and 0.3049091767668818 307s Multiply -1.7383177076656697 and 0.3049091767668818 307s Multiply 2.2868 and 0.5885878879015392 307s Multiply -1 and 0.3239 307s Multiply -0.3239 and 0.3049091767668818 307s Multiply -0.09876008235479301 and 0.3049091767668818 307s Multiply 1.5463 and 0.9703360197013864 307s Multiply -1 and 32.9089 307s Multiply -32.9089 and 0.3049091767668818 307s Multiply -10.034225607303636 and 0.3049091767668818 307s Multiply 0.867 and 0.04690985632547547 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 20.8439 307s Multiply -20.8439 and 0.3049091767668818 307s Multiply -6.355496389611208 and 0.3049091767668818 307s Multiply 2.31 and 0.14401336487207397 307s Multiply -1 and 10.2075 307s Multiply -10.2075 and 0.3049091767668818 307s Multiply -3.1123604218479457 and 0.3049091767668818 307s Multiply 1.02 and 0.3871328922666994 307s Multiply -1 and 0.5687 307s Multiply -0.5687 and 0.3049091767668818 307s Multiply -0.17340184882732568 and 0.3049091767668818 307s Multiply 1.5886 and 0.9485015883890924 307s Multiply -1 and 51.6512 307s Multiply -51.6512 and 0.3049091767668818 307s Multiply -15.748924871021565 and 0.3049091767668818 307s Multiply 0.865 and 0.008213372031351644 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 10.5109 307s Multiply -10.5109 and 0.3049091767668818 307s Multiply -3.204869866079018 and 0.3049091767668818 307s Multiply 0.493002 and 0.3763656132000126 307s Multiply -1 and 26.1257 307s Multiply -26.1257 and 0.3049091767668818 307s Multiply -7.965965679458523 and 0.3049091767668818 307s Multiply 0.322912 and 0.08813407561264751 307s Multiply -1 and 3.14236 307s Multiply -3.14236 and 0.3049091767668818 307s Multiply -0.9581344007051786 and 0.3049091767668818 307s Multiply 0.140191 and 0.746661030437359 307s Multiply -1 and 57.7997 307s Multiply -57.7997 and 0.3049091767668818 307s Multiply -17.62365894437274 and 0.3049091767668818 307s Multiply 0.04081 and 0.004637335421289799 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Function passed variables 0.11099266814183356 307s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 307s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_coeffs'] 307s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 13.2771 307s Multiply -13.2771 and 0.11099266814183356 307s Multiply -1.4736607541859386 and 0.11099266814183356 307s Multiply 3.0485 and 0.8491108472655889 307s Multiply -1 and 5.7011 307s Multiply -5.7011 and 0.11099266814183356 307s Multiply -0.6327803003434074 and 0.11099266814183356 307s Multiply 2.2868 and 0.9321756896230838 307s Multiply -1 and 0.3239 307s Multiply -0.3239 and 0.11099266814183356 307s Multiply -0.035950525211139894 and 0.11099266814183356 307s Multiply 1.5463 and 0.9960177057338953 307s Multiply -1 and 32.9089 307s Multiply -32.9089 and 0.11099266814183356 307s Multiply -3.652646616612787 and 0.11099266814183356 307s Multiply 0.867 and 0.6666987436723895 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 20.8439 307s Multiply -20.8439 and 0.11099266814183356 307s Multiply -2.3135200754815646 and 0.11099266814183356 307s Multiply 2.31 and 0.7735354603668174 307s Multiply -1 and 10.2075 307s Multiply -10.2075 and 0.11099266814183356 307s Multiply -1.132957660057766 and 0.11099266814183356 307s Multiply 1.02 and 0.8818352837078964 307s Multiply -1 and 0.5687 307s Multiply -0.5687 and 0.11099266814183356 307s Multiply -0.06312153037226075 and 0.11099266814183356 307s Multiply 1.5886 and 0.9930184579202513 307s Multiply -1 and 51.6512 307s Multiply -51.6512 and 0.11099266814183356 307s Multiply -5.732904500727474 and 0.11099266814183356 307s Multiply 0.865 and 0.5292415332474728 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 10.5109 307s Multiply -10.5109 and 0.11099266814183356 307s Multiply -1.1666328355719984 and 0.11099266814183356 307s Multiply 0.493002 and 0.8785454022227172 307s Multiply -1 and 26.1257 307s Multiply -26.1257 and 0.11099266814183356 307s Multiply -2.899761150073101 and 0.11099266814183356 307s Multiply 0.322912 and 0.7248052890535748 307s Multiply -1 and 3.14236 307s Multiply -3.14236 and 0.11099266814183356 307s Multiply -0.3487789206621721 and 0.11099266814183356 307s Multiply 0.140191 and 0.9620278265607721 307s Multiply -1 and 57.7997 307s Multiply -57.7997 and 0.11099266814183356 307s Multiply -6.415342920797538 and 0.11099266814183356 307s Multiply 0.04081 and 0.49063440175116685 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Function passed variables 0.11971570659257973 307s names in cat = {'_atom_type.radius_contact', '_atom_type.analytical_mass_percent', '_atom_type_scat.dispersion_real_cu', '_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.dispersion_imag_mo', '_atom_type_scat.dispersion_source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.dispersion', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type_scat.dispersion_imag_cu', '_atom_type_scat.hi_ang_Fox_c1', '_atom_type.atomic_mass', '_atom_type.electron_count', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.radius_bond', '_atom_type.display_colour', '_atom_type.description', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.dispersion_real_mo', '_atom_type_scat.hi_ang_Fox_coeffs', '_atom_type_scat.hi_ang_Fox_c0', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.versus_stol_list', '_atom_type.atomic_number', '_atom_type.element_symbol', '_atom_type.key', '_atom_type_scat.hi_ang_Fox_c2', '_atom_type_scat.hi_ang_Fox_c3', '_atom_type_scat.length_neutron', '_atom_type_scat.Cromer_Mann_coeffs'} 307s names in cat -> ['_atom_type_scat.Cromer_Mann_b1', '_atom_type_scat.Cromer_Mann_b4', '_atom_type_scat.Cromer_Mann_b3', '_atom_type_scat.source', '_atom_type_scat.Cromer_Mann_a3', '_atom_type_scat.Cromer_Mann_c', '_atom_type_scat.dispersion_imag', '_atom_type.atomic_mass', '_atom_type_scat.Cromer_Mann_a1', '_atom_type.oxidation_number', '_atom_type_scat.Cromer_Mann_a2', '_atom_type.number_in_cell', '_atom_type.symbol', '_atom_type_scat.dispersion_real', '_atom_type_scat.Cromer_Mann_b2', '_atom_type_scat.Cromer_Mann_a4', '_atom_type_scat.Cromer_Mann_coeffs'] 307s _atom_type_scat.Cromer_Mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 13.2771 307s Multiply -13.2771 and 0.11971570659257973 307s Multiply -1.5894774080003404 and 0.11971570659257973 307s Multiply 3.0485 and 0.8267231443789187 307s Multiply -1 and 5.7011 307s Multiply -5.7011 and 0.11971570659257973 307s Multiply -0.6825112148549564 and 0.11971570659257973 307s Multiply 2.2868 and 0.9215416430914565 307s Multiply -1 and 0.3239 307s Multiply -0.3239 and 0.11971570659257973 307s Multiply -0.038775917365336574 and 0.11971570659257973 307s Multiply 1.5463 and 0.9953686714839597 307s Multiply -1 and 32.9089 307s Multiply -32.9089 and 0.11971570659257973 307s Multiply -3.9397122166845473 and 0.11971570659257973 307s Multiply 0.867 and 0.6239747152965283 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 20.8439 307s Multiply -20.8439 and 0.11971570659257973 307s Multiply -2.495342216645073 and 0.11971570659257973 307s Multiply 2.31 and 0.7417584286682923 307s Multiply -1 and 10.2075 307s Multiply -10.2075 and 0.11971570659257973 307s Multiply -1.2219980750437576 and 0.11971570659257973 307s Multiply 1.02 and 0.8639050923674326 307s Multiply -1 and 0.5687 307s Multiply -0.5687 and 0.11971570659257973 307s Multiply -0.06808232233920009 and 0.11971570659257973 307s Multiply 1.5886 and 0.9918826021322389 307s Multiply -1 and 51.6512 307s Multiply -51.6512 and 0.11971570659257973 307s Multiply -6.183459904354654 and 0.11971570659257973 307s Multiply 0.865 and 0.4769911834315143 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _diffrn_radiation.probe: is_value False provide_value True value 'x-ray' 307s _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]] 307s Multiply -1 and 10.5109 307s Multiply -10.5109 and 0.11971570659257973 307s Multiply -1.258319820423946 and 0.11971570659257973 307s Multiply 0.493002 and 0.8601567435315477 307s Multiply -1 and 26.1257 307s Multiply -26.1257 and 0.11971570659257973 307s Multiply -3.12765663572576 and 0.11971570659257973 307s Multiply 0.322912 and 0.6876814038335245 307s Multiply -1 and 3.14236 307s Multiply -3.14236 and 0.11971570659257973 307s Multiply -0.3761898477682588 and 0.11971570659257973 307s Multiply 0.140191 and 0.9559632257698577 307s Multiply -1 and 57.7997 307s Multiply -57.7997 and 0.11971570659257973 307s Multiply -6.919531926339131 and 0.11971570659257973 307s Multiply 0.04081 and 0.43675772011205416 307s _atom_type.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s Adding _refln.form_factor_table, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.sin_theta_over_lambda'] 307s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 307s _refln.form_factor_table: is_value False provide_value True value [['o', 'c', 'h'], ['o', 'c', 'h'], ['o', 'c', 'h']] 307s 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']} 307s 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}] 307s Function passed variables array([0, 0, 3]) {'o': 4.025055605205535, 'c': 2.4570406130885556, 'h': 0.3219109568396505} 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site_aniso.U_23'] 307s _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)'] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity'] 307s 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'])] 307s Executing function for _atom_site.site_symmetry_multiplicity: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_xyz'] 307s Aliases for _atom_site.fract_xyz: [('_atom_site.fract_xyz', ['_atom_site.fract_xyz'])] 307s Executing function for _atom_site.fract_xyz: 307s _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)'] 307s _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)'] 307s _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)'] 307s Function passed variables 0.5505 0.6374 0.1605 307s Function passed variables 0.4009 0.5162 0.229 307s Function passed variables 0.2501 0.5707 0.6014 307s Function passed variables 0.417 0.693 0.4954 307s Function passed variables 0.3145 0.6704 0.6425 307s Function passed variables 0.2789 0.7488 0.8378 307s Function passed variables 0.3417 0.8529 0.8859 307s Function passed variables 0.4445 0.8778 0.7425 307s Function passed variables 0.4797 0.7975 0.5487 307s Function passed variables 0.4549 0.6092 0.2873 307s Adding _atom_site.fract_xyz, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 307s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 307s _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]] 307s 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']} 307s 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]] 307s Function passed variables [0.5505, 0.6374, 0.1605] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz'] 307s _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'] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r'] 307s Aliases for _space_group_symop.r: [] 307s Executing function for _space_group_symop.r: 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.r', '_space_group_symop.seitz_matrix'] 307s Aliases for _space_group_symop.seitz_matrix: [] 307s Executing function for _space_group_symop.seitz_matrix: 307s _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'] 307s Function passed variables '+x,+y,+z' 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Function passed variables '1/2-x,1/2+y,-z' 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Function passed variables '-x,-y,-z' 307s Multiply -1 and 1 307s Multiply -1 and 1 307s Multiply -1 and 1 307s Function passed variables '1/2+x,1/2-y,+z' 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply 1 and 1 307s Multiply -1 and 1 307s Multiply 1 and 1 307s Adding _space_group_symop.seitz_matrix, found pre-existing names: ['_space_group_symop.operation_xyz'] 307s _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'] 307s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 307s 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']} 307s 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]]] 307s 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]] 307s 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]] 307s 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]] 307s 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]] 307s Adding _space_group_symop.r, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz'] 307s _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]]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s 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']} 307s 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]]] 307s 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] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group_symop.t'] 307s Aliases for _space_group_symop.t: [] 307s Executing function for _space_group_symop.t: 307s _space_group_symop.seitz_matrix: is_value False provide_value True value [[[1.0, 0.0, 0.0, 0.0], [0.0, 1.0, 0.0, 0.0], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.5], [0.0, 1.0, 0.0, 0.5], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0, 0.0], [0.0, -1.0, 0.0, 0.0], [0.0, 0.0, -1.0, 0.0], [0.0, 0.0, 0.0, 1.0]], [[1.0, 0.0, 0.0, 0.5], [0.0, -1.0, 0.0, 0.5], [0.0, 0.0, 1.0, 0.0], [0.0, 0.0, 0.0, 1.0]]] 307s Function passed variables array([[1., 0., 0., 0.], 307s [0., 1., 0., 0.], 307s [0., 0., 1., 0.], 307s [0., 0., 0., 1.]]) 307s Function passed variables array([[-1. , 0. , 0. , 0.5], 307s [ 0. , 1. , 0. , 0.5], 307s [ 0. , 0. , -1. , 0. ], 307s [ 0. , 0. , 0. , 1. ]]) 307s Function passed variables array([[-1., 0., 0., 0.], 307s [ 0., -1., 0., 0.], 307s [ 0., 0., -1., 0.], 307s [ 0., 0., 0., 1.]]) 307s Function passed variables array([[ 1. , 0. , 0. , 0.5], 307s [ 0. , -1. , 0. , 0.5], 307s [ 0. , 0. , 1. , 0. ], 307s [ 0. , 0. , 0. , 1. ]]) 307s Adding _space_group_symop.t, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 307s _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]]] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s 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']} 307s 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]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.5505, 0.6374, 0.1605] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.site_symmetry_multiplicity', '_space_group.multiplicity'] 307s Aliases for _space_group.multiplicity: [] 307s Executing function for _space_group.multiplicity: 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Set _space_group.multiplicity to derived value 4 307s Function passed variables [0.4009, 0.5162, 0.229] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4009, 0.5162, 0.229] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.2501, 0.5707, 0.6014] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.2501, 0.5707, 0.6014] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.417, 0.693, 0.4954] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.417, 0.693, 0.4954] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.3145, 0.6704, 0.6425] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.3145, 0.6704, 0.6425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.2789, 0.7488, 0.8378] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.2789, 0.7488, 0.8378] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.3417, 0.8529, 0.8859] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.3417, 0.8529, 0.8859] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4445, 0.8778, 0.7425] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4445, 0.8778, 0.7425] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4797, 0.7975, 0.5487] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4797, 0.7975, 0.5487] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Function passed variables [0.4549, 0.6092, 0.2873] 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and [0.4549, 0.6092, 0.2873] 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s _space_group.multiplicity: is_value True provide_value True value 4 307s Adding _atom_site.site_symmetry_multiplicity, found pre-existing names: ['_atom_site.adp_type', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 307s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 307s _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] 307s 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']} 307s 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] 307s _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'] 307s Multiply 4.0 and 1.0 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.type_symbol'] 307s Aliases for _atom_site.type_symbol: [('_atom_site.type_symbol', ['_atom_site.type_symbol', '_atom_site_type_symbol'])] 307s Executing function for _atom_site.type_symbol: 307s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s Function passed variables 'o1' 307s Function passed variables 'o2' 307s Function passed variables 'o3' 307s Function passed variables 'c1' 307s Function passed variables 'c2' 307s Function passed variables 'c3' 307s Function passed variables 'c4' 307s Function passed variables 'c5' 307s Function passed variables 'c6' 307s Function passed variables 'c7' 307s Adding _atom_site.type_symbol, found pre-existing names: ['_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.label', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 307s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s 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']} 307s Set _atom_site.type_symbol to derived value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s 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]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion'] 307s Aliases for _atom_type_scat.dispersion: [('_atom_type_scat.dispersion', ['_atom_type_scat.dispersion'])] 307s Executing function for _atom_type_scat.dispersion: 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s Function passed variables 0.047 0.032 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_type_scat.dispersion', '_reflns.apply_dispersion_to_fcalc'] 307s Aliases for _reflns.apply_dispersion_to_fcalc: [] 307s **Tried pullbacks, obtained for reflns {} 307s Set _reflns.apply_dispersion_to_fcalc to derived value 'yes' 307s Function passed variables 0.017 0.009 307s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 307s Function passed variables 0.0 0.0 307s _reflns.apply_dispersion_to_fcalc: is_value False provide_value True value 'yes' 307s Adding _atom_type_scat.dispersion, found pre-existing names: ['_atom_type_scat.symbol', '_atom_type_scat.cromer_mann_coeffs', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_type_scat.source', '_atom_type_scat.cromer_mann_a2', '_atom_type_scat.cromer_mann_a3', '_atom_type_scat.cromer_mann_b4', '_atom_type_scat.cromer_mann_b3', '_atom_type_scat.dispersion_real', '_atom_type_scat.cromer_mann_b2', '_atom_type_scat.cromer_mann_a4', '_atom_type_scat.cromer_mann_c', '_atom_type_scat.dispersion_imag'] 307s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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']} 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (4.072055605205534+0.032j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta'] 307s Aliases for _atom_site.tensor_beta: [('_atom_site.tensor_beta', ['_atom_site.tensor_beta'])] 307s Executing function for _atom_site.tensor_beta: 307s _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)'] 307s _atom_site.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site.adp_type: is_value False provide_value True value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 307s Function passed variables 'o1' 'uani' 0.035 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_atom_site_aniso.matrix_u'] 307s Aliases for _atom_site_aniso.matrix_u: [] 307s Executing function for _atom_site_aniso.matrix_u: 307s _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)'] 307s _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)'] 307s _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)'] 307s _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)'] 307s _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)'] 307s _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)'] 307s Function passed variables 0.029 -0.008 0.017 0.033 -0.007 0.043 307s Function passed variables 0.029 -0.008 0.015 0.031 -0.01 0.04 307s Function passed variables 0.033 -0.003 0.018 0.033 -0.007 0.064 307s Function passed variables 0.028 0.0 0.005 0.036 -0.004 0.023 307s Function passed variables 0.027 0.003 0.003 0.032 -0.007 0.035 307s Function passed variables 0.044 0.011 0.003 0.041 -0.01 0.035 307s Function passed variables 0.057 0.014 -0.006 0.034 -0.01 0.045 307s Function passed variables 0.057 0.011 -0.002 0.042 -0.01 0.035 307s Function passed variables 0.044 0.003 -0.002 0.026 -0.005 0.044 307s Function passed variables 0.029 0.005 0.006 0.028 -0.002 0.031 307s Adding _atom_site_aniso.matrix_u, found pre-existing names: ['_atom_site_aniso.u_12', '_atom_site_aniso.label', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_site_aniso.u_23', '_atom_site_aniso.u_11', '_atom_site_aniso.u_33'] 307s _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)'] 307s _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]]] 307s 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']} 307s 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]]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij'] 307s Aliases for _cell.convert_uij_to_betaij: [] 307s Executing function for _cell.convert_uij_to_betaij: 307s Multiply 1.4142 and 3.141592653589793 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_a'] 307s Aliases for _cell.reciprocal_length_a: [('_cell.reciprocal_length_a', ['_cell_reciprocal_length_a', '_cell.reciprocal_length_a'])] 307s Executing function for _cell.reciprocal_length_a: 307s _cell.reciprocal_vector_a: is_value False provide_value True value [0.08681441838501497, 0.0, 0.0] 307s Set _cell.reciprocal_length_a to derived value 0.08681441838501497 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_b'] 307s Aliases for _cell.reciprocal_length_b: [('_cell.reciprocal_length_b', ['_cell_reciprocal_length_b', '_cell.reciprocal_length_b'])] 307s Executing function for _cell.reciprocal_length_b: 307s _cell.reciprocal_vector_b: is_value False provide_value True value [-1.434537759602611e-17, 0.08920574309994762, 0.0] 307s Set _cell.reciprocal_length_b to derived value 0.08920574309994762 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uij_to_betaij', '_cell.reciprocal_length_c'] 307s Aliases for _cell.reciprocal_length_c: [('_cell.reciprocal_length_c', ['_cell_reciprocal_length_c', '_cell.reciprocal_length_c'])] 307s Executing function for _cell.reciprocal_length_c: 307s _cell.reciprocal_vector_c: is_value False provide_value True value [0.0029555508456296144, -1.244555250111934e-17, 0.20325129677853923] 307s Set _cell.reciprocal_length_c to derived value 0.20327278451125455 307s Multiply 4.4428403307066855 and matrix([[0.08681442, 0. , 0. ], 307s [0. , 0.08920574, 0. ], 307s [0. , 0. , 0.20327278]]) 307s Set _cell.convert_uij_to_betaij to derived value matrix([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Multiply matrix([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and [[0.029, -0.008, 0.017], [-0.008, 0.033, -0.007], [0.017, -0.007, 0.043]] 307s Multiply matrix([[ 0.01118538, -0.00308562, 0.00655694], 307s [-0.00317061, 0.01307879, -0.00277429], 307s [ 0.01535284, -0.00632176, 0.03883367]]) and matrix([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'o2' 'uiso' 0.033 None 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij'] 307s Aliases for _cell.convert_uiso_to_uij: [] 307s Executing function for _cell.convert_uiso_to_uij: 307s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_beta'] 307s Aliases for _cell.reciprocal_angle_beta: [('_cell.reciprocal_angle_beta', ['_cell_reciprocal_angle_beta', '_cell.reciprocal_angle_beta'])] 307s Executing function for _cell.reciprocal_angle_beta: 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s _cell.angle_gamma: is_value False provide_value True value '90.00000' 307s Multiply 6.123233995736766e-17 and 6.123233995736766e-17 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s _cell.angle_gamma: is_value False provide_value True value '90.00000' 307s Multiply 1.0 and 1.0 307s Set _cell.reciprocal_angle_beta to derived value 89.16690000000001 307s _cell.reciprocal_angle_gamma: is_value True provide_value True value 90.00000000000001 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_atom_site.tensor_beta', '_cell.convert_uiso_to_uij', '_cell.reciprocal_angle_alpha'] 307s Aliases for _cell.reciprocal_angle_alpha: [('_cell.reciprocal_angle_alpha', ['_cell_reciprocal_angle_alpha', '_cell.reciprocal_angle_alpha'])] 307s Executing function for _cell.reciprocal_angle_alpha: 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s _cell.angle_gamma: is_value False provide_value True value '90.00000' 307s Multiply -0.014539825647274367 and 6.123233995736766e-17 307s _cell.angle_alpha: is_value False provide_value True value '90.00000' 307s _cell.angle_beta: is_value False provide_value True value '90.8331(5)' 307s _cell.angle_gamma: is_value False provide_value True value '90.00000' 307s Multiply 0.9998942911478927 and 1.0 307s Set _cell.reciprocal_angle_alpha to derived value 90.00000000000001 307s _cell.reciprocal_angle_beta: is_value True provide_value True value 89.16690000000001 307s _cell.reciprocal_angle_alpha: is_value True provide_value True value 90.00000000000001 307s 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]] 307s 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]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and matrix([[ 3.30000000e-02, -5.30680474e-18, 4.79814246e-04], 307s [-5.30680474e-18, 3.30000000e-02, -5.30680474e-18], 307s [ 4.79814246e-04, -5.30680474e-18, 3.30000000e-02]]) 307s Multiply matrix([[ 1.27281858e-02, -2.04684838e-18, 1.85065602e-04], 307s [-2.10322933e-18, 1.30787868e-02, -2.10322933e-18], 307s [ 4.33324336e-04, -4.79262061e-18, 2.98025813e-02]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'o3' 'uani' 0.043 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.033, -0.003, 0.018], 307s [-0.003, 0.033, -0.007], 307s [ 0.018, -0.007, 0.064]]) 307s Multiply matrix([[ 0.01272819, -0.00115711, 0.00694265], 307s [-0.00118898, 0.01307879, -0.00277429], 307s [ 0.01625595, -0.00632176, 0.05779895]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c1' 'uani' 0.029 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.028, 0. , 0.005], 307s [ 0. , 0.036, -0.004], 307s [ 0.005, -0.004, 0.023]]) 307s Multiply matrix([[ 0.01079967, 0. , 0.00192851], 307s [ 0. , 0.01426777, -0.00158531], 307s [ 0.00451554, -0.00361243, 0.0207715 ]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c2' 'uani' 0.031 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.027, 0.003, 0.003], 307s [ 0.003, 0.032, -0.007], 307s [ 0.003, -0.007, 0.035]]) 307s Multiply matrix([[ 0.01041397, 0.00115711, 0.00115711], 307s [ 0.00118898, 0.01268246, -0.00277429], 307s [ 0.00270933, -0.00632176, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c3' 'uani' 0.04 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.011, 0.003], 307s [ 0.011, 0.041, -0.01 ], 307s [ 0.003, -0.01 , 0.035]]) 307s Multiply matrix([[ 0.01697091, 0.00424273, 0.00115711], 307s [ 0.0043596 , 0.0162494 , -0.00396327], 307s [ 0.00270933, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c4' 'uani' 0.045 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.014, -0.006], 307s [ 0.014, 0.034, -0.01 ], 307s [-0.006, -0.01 , 0.045]]) 307s Multiply matrix([[ 0.02198505, 0.00539984, -0.00231422], 307s [ 0.00554858, 0.01347511, -0.00396327], 307s [-0.00541865, -0.00903109, 0.04063988]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c5' 'uani' 0.045 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.057, 0.011, -0.002], 307s [ 0.011, 0.042, -0.01 ], 307s [-0.002, -0.01 , 0.035]]) 307s Multiply matrix([[ 0.02198505, 0.00424273, -0.00077141], 307s [ 0.0043596 , 0.01664573, -0.00396327], 307s [-0.00180622, -0.00903109, 0.0316088 ]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c6' 'uani' 0.038 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.044, 0.003, -0.002], 307s [ 0.003, 0.026, -0.005], 307s [-0.002, -0.005, 0.044]]) 307s Multiply matrix([[ 0.01697091, 0.00115711, -0.00077141], 307s [ 0.00118898, 0.0103045 , -0.00198163], 307s [-0.00180622, -0.00451554, 0.03973678]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Function passed variables 'c7' 'uani' 0.029 None 307s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site_aniso.type_symbol', '_atom_site_aniso.U_11', '_atom_site_aniso.B_22_su', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_23', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33_su', '_atom_site_aniso.B_12_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_22', '_atom_site_aniso.label', '_atom_site_aniso.B_33', '_atom_site_aniso.U_13_su', '_atom_site_aniso.B_11_su', '_atom_site_aniso.U_22', '_atom_site_aniso.matrix_B', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site_aniso.U_23_su', '_atom_site_aniso.U_11_su', '_atom_site_aniso.U_22_su', '_atom_site_aniso.U_33_su', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'} 307s names in cat -> ['_atom_site_aniso.U_12', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site_aniso.matrix_U', '_atom_site_aniso.label', '_atom_site_aniso.U_22', '_atom_site_aniso.U_13', '_atom_site_aniso.U_23'] 307s _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)'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _atom_site_aniso.label: is_value False provide_value True value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 307s _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]]] 307s _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]] 307s Multiply array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) and array([[ 0.029, 0.005, 0.006], 307s [ 0.005, 0.028, -0.002], 307s [ 0.006, -0.002, 0.031]]) 307s Multiply matrix([[ 0.01118538, 0.00192851, 0.00231422], 307s [ 0.00198163, 0.01109715, -0.00079265], 307s [ 0.00541865, -0.00180622, 0.02799636]]) and array([[0.3857026 , 0. , 0. ], 307s [0. , 0.39632687, 0. ], 307s [0. , 0. , 0.90310853]]) 307s Adding _atom_site.tensor_beta, found pre-existing names: ['_atom_site.adp_type', '_atom_site.site_symmetry_multiplicity', '_atom_site.fract_z', '_atom_site.label', '_atom_site.type_symbol', '_atom_site.fract_y', '_atom_site.occupancy', '_atom_site.fract_xyz', '_atom_site.fract_x', '_atom_site.u_iso_or_equiv'] 307s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 307s _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]]] 307s 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']} 307s 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]]] 307s Multiply array([ 0., 0., -3.]) and [[0.004314228357823332, -0.0012229144412099233, 0.005921632195094768], [-0.0012229144412099233, 0.005183474683224992, -0.002505483245405697], [0.005921632195094768, -0.002505483245405697, 0.03507101535344505]] 307s Recursion watch: call stack: ['_refln.F_calc', '_refln.f_complex', '_space_group_symop.rt'] 307s Aliases for _space_group_symop.rt: [] 307s Executing function for _space_group_symop.rt: 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Function passed variables array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Function passed variables array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Function passed variables array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Function passed variables array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Adding _space_group_symop.rt, found pre-existing names: ['_space_group_symop.seitz_matrix', '_space_group_symop.t', '_space_group_symop.operation_xyz', '_space_group_symop.r'] 307s _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]]] 307s _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]]] 307s 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']} 307s 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]]] 307s 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]] 307s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.5505, 0.6374, 0.1605]) 307s Multiply 6.283185307179586 and 0.48150000000000004 307s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 307s [-0.00122291, 0.00518347, -0.00250548], 307s [ 0.00592163, -0.00250548, 0.03507102]]) 307s _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]]] 307s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.0505, 1.1374, -0.1605]) 307s Multiply 6.283185307179586 and -0.48150000000000004 307s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 307s [-0.00122291, 0.00518347, -0.00250548], 307s [ 0.00592163, -0.00250548, 0.03507102]]) 307s _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]]] 307s Multiply array([ 0.0177649 , -0.00751645, 0.10521305]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.5505, -0.6374, -0.1605]) 307s Multiply 6.283185307179586 and -0.48150000000000004 307s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394-0.11597734480896137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 307s [-0.00122291, 0.00518347, -0.00250548], 307s [ 0.00592163, -0.00250548, 0.03507102]]) 307s _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]]] 307s Multiply array([-0.0177649 , 0.00751645, -0.10521305]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-0.0177649 , -0.00751645, -0.10521305]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7293225873621944 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 1.0505, -0.1374, 0.1605]) 307s Multiply 6.283185307179586 and 0.48150000000000004 307s Multiply (11.879368519484906+0.09335329118236088j) and (-0.9932518590423394+0.11597734480896137j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (4.072055605205534+0.032j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 307s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 307s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 307s _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]]] 307s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.4009, 0.5162, 0.229 ]) 307s Multiply 6.283185307179586 and 0.687 307s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 307s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 307s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 307s _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]]] 307s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.0991, 1.0162, -0.229 ]) 307s Multiply 6.283185307179586 and -0.687 307s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 307s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 307s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 307s _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]]] 307s Multiply array([ 5.01402969e-04, -5.69833302e-18, 8.07448958e-02]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.4009, -0.5162, -0.229 ]) 307s Multiply 6.283185307179586 and -0.687 307s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961+0.922672739870115j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 4.90929434e-03, -8.11221020e-19, 1.67134323e-04], 307s [-8.11221020e-19, 5.18347468e-03, -1.89944434e-18], 307s [ 1.67134323e-04, -1.89944434e-18, 2.69149653e-02]]) 307s _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]]] 307s Multiply array([-5.01402969e-04, 5.69833302e-18, -8.07448958e-02]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-5.01402969e-04, -5.69833302e-18, -8.07448958e-02]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.7848719563443403 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.9009, -0.0162, 0.229 ]) 307s Multiply 6.283185307179586 and 0.687 307s Multiply (12.784168996802418+0.10046361041207555j) and (-0.3855839922773961-0.922672739870115j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (4.072055605205534+0.032j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 307s [-0.00045859, 0.00518347, -0.00250548], 307s [ 0.00626996, -0.00250548, 0.05219872]]) 307s _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]]] 307s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.625134479785285 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.2501, 0.5707, 0.6014]) 307s Multiply 6.283185307179586 and 1.8042000000000002 307s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 307s [-0.00045859, 0.00518347, -0.00250548], 307s [ 0.00626996, -0.00250548, 0.05219872]]) 307s _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]]] 307s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.625134479785285 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.2499, 1.0707, -0.6014]) 307s Multiply 6.283185307179586 and -1.8042000000000002 307s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 307s [-0.00045859, 0.00518347, -0.00250548], 307s [ 0.00626996, -0.00250548, 0.05219872]]) 307s _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]]] 307s Multiply array([ 0.01880989, -0.00751645, 0.15659616]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.625134479785285 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.2501, -0.5707, -0.6014]) 307s Multiply 6.283185307179586 and -1.8042000000000002 307s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513+0.9425715580731352j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 307s [-0.00045859, 0.00518347, -0.00250548], 307s [ 0.00626996, -0.00250548, 0.05219872]]) 307s _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]]] 307s Multiply array([-0.01880989, 0.00751645, -0.15659616]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-0.01880989, -0.00751645, -0.15659616]) and array([0, 0, 3]) 307s Multiply (16.288222420822137+0.128j) and 0.625134479785285 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.7501, -0.0707, 0.6014]) 307s Multiply 6.283185307179586 and 1.8042000000000002 307s Multiply (10.182329449667662+0.08001721341251648j) and (0.3340042782833513-0.9425715580731352j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (2.4740406130885555+0.009j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 307s [ 0. , 0.0056547 , -0.0014317 ], 307s [ 0.00174166, -0.0014317 , 0.01875892]]) 307s _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]]] 307s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.417 , 0.693 , 0.4954]) 307s Multiply 6.283185307179586 and 1.4862 307s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 307s [ 0. , 0.0056547 , -0.0014317 ], 307s [ 0.00174166, -0.0014317 , 0.01875892]]) 307s _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]]] 307s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.083 , 1.193 , -0.4954]) 307s Multiply 6.283185307179586 and -1.4862 307s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00416546, 0. , 0.00174166], 307s [ 0. , 0.0056547 , -0.0014317 ], 307s [ 0.00174166, -0.0014317 , 0.01875892]]) 307s _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]]] 307s Multiply array([ 0.00522497, -0.00429511, 0.05627675]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.417 , -0.693 , -0.4954]) 307s Multiply 6.283185307179586 and -1.4862 307s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256-0.08659934910429137j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00416546, 0. , 0.00174166], 307s [ 0. , 0.0056547 , -0.0014317 ], 307s [ 0.00174166, -0.0014317 , 0.01875892]]) 307s _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]]] 307s Multiply array([-0.00522497, 0.00429511, -0.05627675]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-0.00522497, -0.00429511, -0.05627675]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.8446522821729963 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.917 , -0.193 , 0.4954]) 307s Multiply 6.283185307179586 and 1.4862 307s Multiply (8.35881620013571+0.030407482158227864j) and (-0.9962432196681256+0.08659934910429137j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (2.4740406130885555+0.009j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 307s [ 0.00045859, 0.0050264 , -0.00250548], 307s [ 0.00104499, -0.00250548, 0.02854618]]) 307s _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]]] 307s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.3145, 0.6704, 0.6425]) 307s Multiply 6.283185307179586 and 1.9274999999999998 307s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 307s [ 0.00045859, 0.0050264 , -0.00250548], 307s [ 0.00104499, -0.00250548, 0.02854618]]) 307s _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]]] 307s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.1855, 1.1704, -0.6425]) 307s Multiply 6.283185307179586 and -1.9274999999999998 307s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 307s [ 0.00045859, 0.0050264 , -0.00250548], 307s [ 0.00104499, -0.00250548, 0.02854618]]) 307s _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]]] 307s Multiply array([ 0.00313498, -0.00751645, 0.08563853]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.3145, -0.6704, -0.6425]) 307s Multiply 6.283185307179586 and -1.9274999999999998 307s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146+0.43993916985591724j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 307s [ 0.00045859, 0.0050264 , -0.00250548], 307s [ 0.00104499, -0.00250548, 0.02854618]]) 307s _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]]] 307s Multiply array([-0.00313498, 0.00751645, -0.08563853]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-0.00313498, -0.00751645, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.8145, -0.1704, 0.6425]) 307s Multiply 6.283185307179586 and 1.9274999999999998 307s Multiply (7.654023622761623+0.027843606220699053j) and (0.8980275757606146-0.43993916985591724j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (2.4740406130885555+0.009j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 307s [ 0.00168151, 0.00644007, -0.00357926], 307s [ 0.00104499, -0.00357926, 0.02854618]]) 307s _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]]] 307s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.2789, 0.7488, 0.8378]) 307s Multiply 6.283185307179586 and 2.5134 307s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 307s [ 0.00168151, 0.00644007, -0.00357926], 307s [ 0.00104499, -0.00357926, 0.02854618]]) 307s _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]]] 307s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.2211, 1.2488, -0.8378]) 307s Multiply 6.283185307179586 and -2.5134 307s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 307s [ 0.00168151, 0.00644007, -0.00357926], 307s [ 0.00104499, -0.00357926, 0.02854618]]) 307s _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]]] 307s Multiply array([ 0.00313498, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([-0.2789, -0.7488, -0.8378]) 307s Multiply 6.283185307179586 and -2.5134 307s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439+0.0840952459318621j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 307s [ 0.00168151, 0.00644007, -0.00357926], 307s [ 0.00104499, -0.00357926, 0.02854618]]) 307s _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]]] 307s Multiply array([-0.00313498, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) 307s Multiply array([-0.00313498, -0.01073779, -0.08563853]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[ 1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.7789, -0.2488, 0.8378]) 307s Multiply 6.283185307179586 and 2.5134 307s Multiply (7.654023622761623+0.027843606220699053j) and (-0.9964577209353439-0.0840952459318621j) 307s _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] 307s _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'] 307s Multiply 4.0 and 1.0 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 307s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 307s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 307s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 307s _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'] 307s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 307s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 307s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 307s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 307s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 307s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 307s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 307s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 307s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 307s _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]] 307s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 307s 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)] 307s Multiply 4.0 and (2.4740406130885555+0.009j) 307s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 307s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 307s _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'] 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s _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]]] 307s Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 307s [ 0.0021401 , 0.00534055, -0.00357926], 307s [-0.00208999, -0.00357926, 0.03670223]]) 307s _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]]] 307s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) 307s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[1., 0., 0.], 307s [0., 1., 0.], 307s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([0.3417, 0.8529, 0.8859]) 307s Multiply 6.283185307179586 and 2.6577 307s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 307s [ 0.0021401 , 0.00534055, -0.00357926], 307s [-0.00208999, -0.00357926, 0.03670223]]) 307s _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]]] 307s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s _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]] 307s Multiply array([[-1., 0., 0.], 307s [ 0., 1., 0.], 307s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 307s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 307s Multiply array([0, 0, 3]) and array([ 0.1583, 1.3529, -0.8859]) 307s Multiply 6.283185307179586 and -2.6577 307s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 307s Multiply -1 and array([0, 0, 3]) 307s _space_group_symop.r: is_value False provide_value True value [[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]], [[-1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, -1.0]], [[-1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, -1.0]], [[1.0, 0.0, 0.0], [0.0, -1.0, 0.0], [0.0, 0.0, 1.0]]] 307s Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s _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]]] 307s Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 307s [ 0.0021401 , 0.00534055, -0.00357926], 307s [-0.00208999, -0.00357926, 0.03670223]]) 307s _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]]] 307s Multiply array([-0.00626996, -0.01073779, 0.11010668]) and array([[-1., 0., 0.], 307s [ 0., -1., 0.], 307s [ 0., 0., -1.]]) 307s Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([0, 0, 3]) 307s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([-0.3417, -0.8529, -0.8859]) 308s Multiply 6.283185307179586 and -2.6577 308s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586+0.8364966236804073j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([ 0.00626996, 0.01073779, -0.11010668]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00626996, -0.01073779, -0.11010668]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7186936942823525 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.8417, -0.3529, 0.8859]) 308s Multiply 6.283185307179586 and 2.6577 308s Multiply (7.112309552100761+0.02587297299416469j) and (-0.5479720782770586-0.8364966236804073j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (2.4740406130885555+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([0.4445, 0.8778, 0.7425]) 308s Multiply 6.283185307179586 and 2.2275 308s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.0555, 1.3778, -0.7425]) 308s Multiply 6.283185307179586 and -2.2275 308s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00208999, -0.01073779, 0.08563853]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([-0.4445, -0.8778, -0.7425]) 308s Multiply 6.283185307179586 and -2.2275 308s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328-0.9900236577165574j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00208999, 0.01073779, -0.08563853]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00208999, -0.01073779, -0.08563853]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7734335061305293 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.9445, -0.3778, 0.7425]) 308s Multiply 6.283185307179586 and 2.2275 308s Multiply (7.654023622761623+0.027843606220699053j) and (0.14090123193758328+0.9900236577165574j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (2.4740406130885555+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([0.4797, 0.7975, 0.5487]) 308s Multiply 6.283185307179586 and 1.6461 308s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.0203, 1.2975, -0.5487]) 308s Multiply 6.283185307179586 and -1.6461 308s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00208999, -0.00536889, 0.10765986]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([-0.4797, -0.7975, -0.5487]) 308s Multiply 6.283185307179586 and -1.6461 308s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219+0.7943722157667106j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([ 0.00208999, 0.00536889, -0.10765986]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00208999, -0.00536889, -0.10765986]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7239886357083923 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.9797, -0.2975, 0.5487]) 308s Multiply 6.283185307179586 and 1.6461 308s Multiply (7.164709152628552+0.02606359088550212j) and (-0.6074312988461219-0.7943722157667106j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (2.4740406130885555+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([0.4549, 0.6092, 0.2873]) 308s Multiply 6.283185307179586 and 0.8619 308s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.0451, 1.1092, -0.2873]) 308s Multiply 6.283185307179586 and -0.8619 308s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 0., 3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([ 0.00626996, -0.00214756, 0.07585127]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([-0.4549, -0.6092, -0.2873]) 308s Multiply 6.283185307179586 and -0.8619 308s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658+0.7628489177356492j) 308s Multiply -1 and array([0, 0, 3]) 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 Multiply matrix([[ 0, 0, -3]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 0., -3.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00626996, 0.00214756, -0.07585127]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00626996, -0.00214756, -0.07585127]) and array([0, 0, 3]) 308s Multiply (9.896162452354222+0.036j) and 0.7964795718997827 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 0, 3]) and array([ 0.9549, -0.1092, 0.2873]) 308s Multiply 6.283185307179586 and 0.8619 308s Multiply (7.882091233501795+0.028673264588392176j) and (0.6465767771189658-0.7628489177356492j) 308s _space_group.multiplicity: is_value True provide_value True value 4 308s Function passed variables array([0, 1, 1]) {'o': 7.089183774059499, 'c': 4.937241951340578, 'h': 0.8251013988543182} 308s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 308s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site_aniso.U_23'] 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.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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.136183774059499+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 308s Multiply 6.283185307179586 and 0.7978999999999999 308s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426-0.9550509929817614j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([ 0.00714455, -0.00768896, 0.0375765 ]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 308s Multiply 6.283185307179586 and 0.9769 308s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814-0.14463252309762753j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([0.00469872, 0.00267799, 0.03256553]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00469872, -0.00267799, -0.03256553]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9653702972323704 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 308s Multiply 6.283185307179586 and -0.7978999999999999 308s Multiply (27.55623940427455+0.12356739804574342j) and (0.29644156389506426+0.9550509929817614j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([-0.00714455, 0.00768896, -0.0375765 ]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00714455, -0.00768896, -0.0375765 ]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9557437397415288 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 308s Multiply 6.283185307179586 and 0.023100000000000037 308s Multiply (27.28145187080977+0.1223351986869157j) and (0.989485438630814+0.14463252309762747j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.136183774059499+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -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 _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 Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 308s Multiply 6.283185307179586 and 0.7452 308s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737-0.9995452431006845j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 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 _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 Multiply array([ 0.00016713, -0.00518347, 0.02691497]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 308s Multiply 6.283185307179586 and 0.7872 308s Multiply (27.643042510626515+0.12395663961956051j) and (0.23161207609990628-0.9728082268385128j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 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 _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 Multiply array([0.00016713, 0.00518347, 0.02691497]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 308s Multiply 6.283185307179586 and -0.7452 308s Multiply (27.643042510626515+0.12395663961956051j) and (-0.03015471762085737+0.9995452431006845j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -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 _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 Multiply array([-0.00016713, 0.00518347, -0.02691497]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00016713, -0.00518347, -0.02691497]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9684112470278164 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 308s Multiply 6.283185307179586 and 0.21280000000000002 308s Multiply (27.643042510626515+0.12395663961956051j) and (0.2316120760999063+0.9728082268385128j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.136183774059499+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 308s Multiply 6.283185307179586 and 1.1721 308s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074+0.8825868042612528j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([ 0.00672856, -0.00768896, 0.0547042 ]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 308s Multiply 6.283185307179586 and 0.46929999999999994 308s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414+0.19169981324261437j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([0.00581137, 0.00267799, 0.04969324]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00581137, -0.00267799, -0.04969324]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9489765141100169 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 308s Multiply 6.283185307179586 and -1.1721 308s Multiply (27.088283207821792+0.12146899380608217j) and (0.47014947936152074-0.8825868042612528j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([-0.00672856, 0.00768896, -0.0547042 ]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00672856, -0.00768896, -0.0547042 ]) and array([0, 1, 1]) 308s Multiply (28.544735096237996+0.128j) and 0.9395134334696358 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 308s Multiply 6.283185307179586 and 0.5307000000000001 308s Multiply (26.818162077747775+0.12025771948411339j) and (-0.981453606444414-0.19169981324261415j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 308s Multiply 6.283185307179586 and 1.1884 308s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519+0.9260287731575897j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([ 0.00174166, -0.0070864 , 0.02019062]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 308s Multiply 6.283185307179586 and 0.6976 308s Multiply (19.283725586325097+0.035031298830684614j) and (-0.32332291133593644-0.946288695380672j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([0.00174166, 0.00422299, 0.01732721]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00174166, -0.00422299, -0.01732721]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9786803411779742 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 308s Multiply 6.283185307179586 and -1.1884 308s Multiply (19.39447681286492+0.03523249228240707j) and (0.3774529259182519-0.9260287731575897j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([-0.00174166, 0.0070864 , -0.02019062]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00174166, -0.0070864 , -0.02019062]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9730916341856838 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 308s Multiply 6.283185307179586 and 0.30240000000000006 308s Multiply (19.283725586325097+0.035031298830684614j) and (-0.3233229113359368+0.9462886953806718j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 308s Multiply 6.283185307179586 and 1.3129 308s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487+0.9229148272933779j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([ 0.0005864 , -0.00753188, 0.03105166]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 308s Multiply 6.283185307179586 and 0.5278999999999999 308s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080234-0.17440440445174446j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([0.00150359, 0.00252092, 0.02604069]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00150359, -0.00252092, -0.02604069]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9718424185580988 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 308s Multiply 6.283185307179586 and -1.3129 308s Multiply (19.258969920451293+0.03498632706809156j) and (-0.38500418382406487-0.9229148272933779j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([-0.0005864 , 0.00753188, -0.03105166]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.0005864 , -0.00753188, -0.03105166]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9621513218451488 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 308s Multiply 6.283185307179586 and 0.47209999999999996 308s Multiply (19.066921768892108+0.034637447586425354j) and (-0.9846741104080233+0.17440440445174513j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 308s Multiply 6.283185307179586 and 1.5866 308s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806-0.5176686697937444j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00063651, -0.01001934, 0.03212544]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.958730971732089 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 308s Multiply 6.283185307179586 and 0.41100000000000014 308s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850837+0.5305111843067333j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([0.0027265 , 0.00286081, 0.02496691]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.0027265 , -0.00286081, -0.02496691]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9725558981384091 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 308s Multiply 6.283185307179586 and -1.5866 308s Multiply (19.273108922324084+0.03501201233298273j) and (-0.8555811757594806+0.5176686697937444j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00063651, 0.01001934, -0.03212544]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00063651, -0.01001934, -0.03212544]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.958730971732089 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 308s Multiply 6.283185307179586 and 0.589 308s Multiply (18.999140800818534+0.0345143149823552j) and (-0.8476779360850834-0.5305111843067338j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 308s Multiply 6.283185307179586 and 1.7388 308s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552-0.9975249353131301j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([-0.00423009, -0.00891981, 0.04028149]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 308s Multiply 6.283185307179586 and 0.46699999999999997 308s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254721+0.2058626087698814j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([5.01124386e-05, 1.76128789e-03, 3.31229636e-02]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-5.01124386e-05, -1.76128789e-03, -3.31229636e-02]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9657171901190778 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 308s Multiply 6.283185307179586 and -1.7388 308s Multiply (19.13758646567472+0.0347658188442868j) and (-0.07031360770530552+0.9975249353131301j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([ 0.00423009, 0.00891981, -0.04028149]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00423009, -0.00891981, -0.04028149]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9519894762588565 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 308s Multiply 6.283185307179586 and 0.533 308s Multiply (18.86554480206549+0.034271621145318835j) and (-0.9785809043254722-0.2058626087698812j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.972403145927135 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 308s Multiply 6.283185307179586 and 1.6203 308s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357-0.6859199624884748j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00237817, -0.01017641, 0.03212544]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 308s Multiply 6.283185307179586 and 0.6353000000000001 308s Multiply (18.996156745326+0.034508894072416495j) and (-0.6598967652662869-0.751356279797468j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([0.00098484, 0.00301789, 0.02496691]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00098484, -0.00301789, -0.02496691]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.972403145927135 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 308s Multiply 6.283185307179586 and -1.6203 308s Multiply (19.270081836671064+0.03500651325337686j) and (-0.7276769922567357+0.6859199624884748j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00237817, 0.01017641, -0.03212544]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00237817, -0.01017641, -0.03212544]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9585803909004582 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 308s Multiply 6.283185307179586 and 0.3647 308s Multiply (18.996156745326+0.034508894072416495j) and (-0.659896765266287+0.7513562797974679j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 308s Multiply 6.283185307179586 and 1.3462 308s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164+0.8228190963955776j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00115526, -0.00587358, 0.03767625]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 308s Multiply 6.283185307179586 and 0.7487999999999999 308s Multiply (18.972464642875185+0.03446585440577291j) and (-0.00753975093035805-0.999971575673983j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00023807, 0.00229432, 0.03409699]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([ 0.00023807, -0.00229432, -0.03409699]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9642628955422949 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 308s Multiply 6.283185307179586 and -1.3462 308s Multiply (19.1087667568671+0.034713464239522616j) and (-0.5683033825403164-0.8228190963955776j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([ 0.00115526, 0.00587358, -0.03767625]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([ 0.00115526, -0.00587358, -0.03767625]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9573848446048031 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 308s Multiply 6.283185307179586 and 0.2512 308s Multiply (18.972464642875185+0.03446585440577291j) and (-0.007539750930356917+0.999971575673983j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.954241951340578+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([ 0., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 308s Multiply 6.283185307179586 and 0.8965 308s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155-0.6054329073810019j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 0., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([ 0.00132567, -0.00511395, 0.02599961]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 308s Multiply 6.283185307179586 and 0.8219 308s Multiply (19.209884627173697+0.03489715749505953j) and (0.43655056741874054-0.899679721949081j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([0., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([0.00285431, 0.00368225, 0.0245679 ]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00285431, -0.00368225, -0.0245679 ]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9721451540056394 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 308s Multiply 6.283185307179586 and -0.8965 308s Multiply (19.264969219068742+0.034997225544203016j) and (0.7958963466810155+0.6054329073810019j) 308s Multiply -1 and array([0, 1, 1]) 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 Multiply matrix([[ 0, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([ 0., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00132567, 0.00511395, -0.02599961]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00132567, -0.00511395, -0.02599961]) and array([0, 1, 1]) 308s Multiply (19.816967805362314+0.036j) and 0.9693654859738761 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([0, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 308s Multiply 6.283185307179586 and 0.17810000000000004 308s Multiply (19.209884627173697+0.03489715749505953j) and (0.4365505674187404+0.8996797219490811j) 308s _space_group.multiplicity: is_value True provide_value True value 4 308s Function passed variables array([1, 1, 1]) {'o': 6.958571589938414, 'c': 4.798547239854071, 'h': 0.8009990954909061} 308s names in cat = {'_atom_site_aniso.B_13', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site.fract_z_su', '_atom_site_aniso.B_23_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site_aniso.U_22', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site.restraints', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.label_component_6', '_atom_site.type_symbol', '_atom_site_aniso.U_13_su', '_atom_site.B_equiv_geom_mean_su', '_atom_site.disorder_group', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site.label_component_4', '_atom_site_aniso.U_13', '_atom_site_aniso.U_33_su', '_atom_site.label_component_2', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.calc_attached_atom', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_22', '_atom_site_aniso.B_11_su', '_atom_site_aniso.matrix_B', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.refinement_flags_occupancy', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.refinement_flags', '_atom_site.Cartn_z_su', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.occupancy', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site.tensor_beta', '_atom_site_aniso.U_23_su', '_atom_site.Cartn_x', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly', '_atom_site_aniso.U_23', '_atom_site.label_component_3'} 308s names in cat -> ['_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site.fract_z', '_atom_site_aniso.U_22', '_atom_site.adp_type', '_atom_site.U_iso_or_equiv', '_atom_site.label', '_atom_site_aniso.matrix_U', '_atom_site.type_symbol', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site_aniso.U_11', '_atom_site_aniso.U_33', '_atom_site.fract_y', '_atom_site.site_symmetry_multiplicity', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site_aniso.U_23'] 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.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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.0055715899384134+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.5505, 0.6374, 0.1605]) 308s Multiply 6.283185307179586 and 1.3484 308s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026+0.8148850754945867j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([ 0.01145877, -0.00891187, 0.04349813]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.0505, 1.1374, -0.1605]) 308s Multiply 6.283185307179586 and 0.9264 308s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049149-0.4461353338177058j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([0.00901295, 0.00145508, 0.03848716]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00901295, -0.00145508, -0.03848716]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9522238003557777 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.5505, -0.6374, -0.1605]) 308s Multiply 6.283185307179586 and -1.3484 308s Multiply (26.683488012142497+0.12188464644553955j) and (-0.5796225614451026-0.8148850754945867j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00431423, -0.00122291, 0.00592163], 308s [-0.00122291, 0.00518347, -0.00250548], 308s [ 0.00592163, -0.00250548, 0.03507102]]) 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 Multiply array([-0.01145877, 0.00891187, -0.04349813]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.01145877, -0.00891187, -0.04349813]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9381280943508415 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.5505, 0.6374, 0.1605]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 1.0505, -0.1374, 0.1605]) 308s Multiply 6.283185307179586 and 1.0736 308s Multiply (26.288494102029276+0.12008039607690772j) and (0.8949655099049146+0.4461353338177062j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.0055715899384134+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -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 _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 Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.4009, 0.5162, 0.229 ]) 308s Multiply 6.283185307179586 and 1.1461000000000001 308s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205+0.7943722157667117j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 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 _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 Multiply array([ 0.00507643, -0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.0991, 1.0162, -0.229 ]) 308s Multiply 6.283185307179586 and 0.8863 308s Multiply (26.995174614830983+0.12330836628880779j) and (0.755487675046343-0.6551628597937091j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 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 _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 Multiply array([0.00507643, 0.00518347, 0.0270821 ]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.4009, -0.5162, -0.229 ]) 308s Multiply 6.283185307179586 and -1.1461000000000001 308s Multiply (26.995174614830983+0.12330836628880779j) and (0.6074312988461205-0.7943722157667117j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -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 _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 Multiply array([-0.00507643, 0.00518347, -0.0270821 ]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00507643, -0.00518347, -0.0270821 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9633466116313109 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4009, 0.5162, 0.229 ]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.9009, -0.0162, 0.229 ]) 308s Multiply 6.283185307179586 and 1.1137000000000001 308s Multiply (26.995174614830983+0.12330836628880779j) and (0.7554876750463427+0.6551628597937094j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (7.0055715899384134+0.032j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.2501, 0.5707, 0.6014]) 308s Multiply 6.283185307179586 and 1.4222000000000001 308s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603+0.4695948409501387j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([ 0.01163785, -0.00814755, 0.06097417]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.2499, 1.0707, -0.6014]) 308s Multiply 6.283185307179586 and 0.7192 308s Multiply (25.848189663208068+0.11806917659804111j) and (-0.192316440849983-0.9813329641761734j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([0.01072066, 0.0022194 , 0.0559632 ]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.01072066, -0.0022194 , -0.0559632 ]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9334169705230049 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.2501, -0.5707, -0.6014]) 308s Multiply 6.283185307179586 and -1.4222000000000001 308s Multiply (26.156477641049378+0.11947737222694463j) and (-0.8828820336562603-0.4695948409501387j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00490929, -0.00045859, 0.00626996], 308s [-0.00045859, 0.00518347, -0.00250548], 308s [ 0.00626996, -0.00250548, 0.05219872]]) 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 Multiply array([-0.01163785, 0.00814755, -0.06097417]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.01163785, -0.00814755, -0.06097417]) and array([1, 1, 1]) 308s Multiply (28.022286359753654+0.128j) and 0.9224154421721962 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.2501, 0.5707, 0.6014]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.7501, -0.0707, 0.6014]) 308s Multiply 6.283185307179586 and 1.2808000000000002 308s Multiply (25.848189663208068+0.11806917659804111j) and (-0.19231644084998428+0.9813329641761732j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.417 , 0.693 , 0.4954]) 308s Multiply 6.283185307179586 and 1.6054 308s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395-0.6148909919809614j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([ 0.00590712, -0.0070864 , 0.02193228]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.965677067624235 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.083 , 1.193 , -0.4954]) 308s Multiply 6.283185307179586 and 0.7806 308s Multiply (18.601054150353033+0.03476437443447246j) and (0.1910831099551943-0.9815738612503142j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([0.00590712, 0.00422299, 0.01906887]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00590712, -0.00422299, -0.01906887]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9712231909188231 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.417 , -0.693 , -0.4954]) 308s Multiply 6.283185307179586 and -1.6054 308s Multiply (18.70788462524561+0.03496403487307763j) and (-0.7886121150354395+0.6148909919809614j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00416546, 0. , 0.00174166], 308s [ 0. , 0.0056547 , -0.0014317 ], 308s [ 0.00174166, -0.0014317 , 0.01875892]]) 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 Multiply array([-0.00590712, 0.0070864 , -0.02193228]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00590712, -0.0070864 , -0.02193228]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.965677067624235 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.417 , 0.693 , 0.4954]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.917 , -0.193 , 0.4954]) 308s Multiply 6.283185307179586 and 1.2194 308s Multiply (18.601054150353033+0.03476437443447246j) and (0.19108310995519479+0.9815738612503141j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.3145, 0.6704, 0.6425]) 308s Multiply 6.283185307179586 and 1.6274 308s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319-0.7176889011336506j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([ 0.0046031 , -0.00707329, 0.03209665]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.1855, 1.1704, -0.6425]) 308s Multiply 6.283185307179586 and 0.7133999999999999 308s Multiply (18.43721201047539+0.034458162246022724j) and (-0.22794303831220783-0.9736744688472628j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([0.00552028, 0.00297951, 0.02708569]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00552028, -0.00297951, -0.02708569]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9650402414561352 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.3145, -0.6704, -0.6425]) 308s Multiply 6.283185307179586 and -1.6274 308s Multiply (18.588787484368794+0.034741448692420865j) and (-0.6963638712552319+0.7176889011336506j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.0040167 , 0.00045859, 0.00104499], 308s [ 0.00045859, 0.0050264 , -0.00250548], 308s [ 0.00104499, -0.00250548, 0.02854618]]) 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 Multiply array([-0.0046031 , 0.00707329, -0.03209665]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.0046031 , -0.00707329, -0.03209665]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9571711735006313 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.3145, 0.6704, 0.6425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.8145, -0.1704, 0.6425]) 308s Multiply 6.283185307179586 and 1.2866 308s Multiply (18.43721201047539+0.034458162246022724j) and (-0.2279430383122065+0.9736744688472632j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.2789, 0.7488, 0.8378]) 308s Multiply 6.283185307179586 and 1.8655 308s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576-0.7480297989033833j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00590921, -0.00833783, 0.03317043]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.2211, 1.2488, -0.8378]) 308s Multiply 6.283185307179586 and 0.6321000000000002 308s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878812-0.7379372958687502j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([0.00927223, 0.00454232, 0.02601191]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00927223, -0.00454232, -0.02601191]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9609561941448496 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.2789, -0.7488, -0.8378]) 308s Multiply 6.283185307179586 and -1.8655 308s Multiply (18.510119793339612+0.034594422989214585j) and (0.6636651414324576+0.7480297989033833j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00168151, 0.00104499], 308s [ 0.00168151, 0.00644007, -0.00357926], 308s [ 0.00104499, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00590921, 0.00833783, -0.03317043]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00590921, -0.00833783, -0.03317043]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9536891756048913 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.2789, 0.7488, 0.8378]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.7789, -0.2488, 0.8378]) 308s Multiply 6.283185307179586 and 1.3679 308s Multiply (18.370141109051357+0.03433281032177608j) and (-0.6748692816878811+0.7379372958687502j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.3417, 0.8529, 0.8859]) 308s Multiply 6.283185307179586 and 2.0805 308s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536+0.4845042908443964j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([ 0.0042496 , -0.00677971, 0.0381915 ]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.1583, 1.3529, -0.8859]) 308s Multiply 6.283185307179586 and 0.6253000000000001 308s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992066-0.7084383890835204j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([0.0085298 , 0.00390139, 0.03103298]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.0085298 , -0.00390139, -0.03103298]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9574668627857501 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.3417, -0.8529, -0.8859]) 308s Multiply 6.283185307179586 and -2.0805 308s Multiply (18.442907633358622+0.034468807060287j) and (0.8747888843334536-0.4845042908443964j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.0021401 , -0.00208999], 308s [ 0.0021401 , 0.00534055, -0.00357926], 308s [-0.00208999, -0.00357926, 0.03670223]]) 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 Multiply array([-0.0042496 , 0.00677971, -0.0381915 ]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.0042496 , -0.00677971, -0.0381915 ]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9519708993087251 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.3417, 0.8529, 0.8859]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.8417, -0.3529, 0.8859]) 308s Multiply 6.283185307179586 and 1.3747 308s Multiply (18.337043346350118+0.0342709523751141j) and (-0.7057726608992063+0.7084383890835207j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.4445, 0.8778, 0.7425]) 308s Multiply 6.283185307179586 and 2.0648 308s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622+0.39599429288700866j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([ 0.00610152, -0.0084949 , 0.03142877]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.0555, 1.3778, -0.7425]) 308s Multiply 6.283185307179586 and 0.6908 308s Multiply (18.39573518492759+0.03438064427945793j) and (-0.36344635545896103-0.9316151279920257j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([0.00946453, 0.0046994 , 0.02427025]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00946453, -0.0046994 , -0.02427025]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9622950399164023 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.4445, -0.8778, -0.7425]) 308s Multiply 6.283185307179586 and -2.0648 308s Multiply (18.535908893578778+0.03464262143699048j) and (0.9182529716809622-0.39599429288700866j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00847969, 0.00168151, -0.00069666], 308s [ 0.00168151, 0.00659715, -0.00357926], 308s [-0.00069666, -0.00357926, 0.02854618]]) 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 Multiply array([-0.00610152, 0.0084949 , -0.03142877]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00610152, -0.0084949 , -0.03142877]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9550178966516093 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4445, 0.8778, 0.7425]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.9445, -0.3778, 0.7425]) 308s Multiply 6.283185307179586 and 1.3092000000000001 308s Multiply (18.39573518492759+0.03438064427945793j) and (-0.3634463554589606+0.931615127992026j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.4797, 0.7975, 0.5487]) 308s Multiply 6.283185307179586 and 1.8259 308s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847-0.8884250360262153j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([ 0.00539047, -0.00541499, 0.03697959]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.0203, 1.2975, -0.5487]) 308s Multiply 6.283185307179586 and 0.7690999999999999 308s Multiply (18.36338995878037+0.034320192783329775j) and (0.11972098308426342-0.99280757763493j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([0.00630766, 0.00275291, 0.03340033]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00630766, -0.00275291, -0.03340033]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9584279443757461 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.4797, -0.7975, -0.5487]) 308s Multiply 6.283185307179586 and -1.8259 308s Multiply (18.461420168550543+0.034503405997526854j) and (0.4590217373521847+0.8884250360262153j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00654573, 0.00045859, -0.00069666], 308s [ 0.00045859, 0.00408395, -0.00178963], 308s [-0.00069666, -0.00178963, 0.03588662]]) 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 Multiply array([-0.00539047, 0.00541499, -0.03697959]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00539047, -0.00541499, -0.03697959]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9533386884258273 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4797, 0.7975, 0.5487]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.9797, -0.2975, 0.5487]) 308s Multiply 6.283185307179586 and 1.2309 308s Multiply (18.36338995878037+0.034320192783329775j) and (0.1197209830842639+0.9928075776349299j) 308s _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] 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 Multiply 4.0 and 1.0 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_site.type_symbol: is_value False provide_value True value ['o', 'o', 'o', 'c', 'c', 'c', 'c', 'c', 'c', 'c'] 308s _atom_type_scat.symbol: is_value False provide_value True value ['O', 'C', 'H'] 308s _atom_type_scat.dispersion_real: is_value False provide_value True value ['.047', '.017', '0'] 308s _atom_type_scat.dispersion_imag: is_value False provide_value True value ['.032', '.009', '0'] 308s _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'] 308s _atom_type_scat.cromer_mann_c: is_value True provide_value True value [0.2508, 0.2156, 0.003038] 308s _atom_type_scat.cromer_mann_a1: is_value True provide_value True value [3.0485, 2.31, 0.493002] 308s _atom_type_scat.cromer_mann_b1: is_value True provide_value True value [13.2771, 20.8439, 10.5109] 308s _atom_type_scat.cromer_mann_a2: is_value True provide_value True value [2.2868, 1.02, 0.322912] 308s _atom_type_scat.cromer_mann_b2: is_value True provide_value True value [5.7011, 10.2075, 26.1257] 308s _atom_type_scat.cromer_mann_a3: is_value True provide_value True value [1.5463, 1.5886, 0.140191] 308s _atom_type_scat.cromer_mann_b3: is_value True provide_value True value [0.3239, 0.5687, 3.14236] 308s _atom_type_scat.cromer_mann_a4: is_value True provide_value True value [0.867, 0.865, 0.04081] 308s _atom_type_scat.cromer_mann_b4: is_value True provide_value True value [32.9089, 51.6512, 57.7997] 308s _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]] 308s _atom_type_scat.dispersion: is_value True provide_value True value [(0.047+0.032j), (0.017+0.009j), 0j] 308s 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)] 308s Multiply 4.0 and (4.815547239854071+0.009j) 308s names in cat = {'_space_group_symop.operation_xyz', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'} 308s names in cat -> ['_space_group_symop.operation_xyz', '_space_group_symop.R', '_space_group_symop.RT', '_space_group_symop.Seitz_matrix', '_space_group_symop.T'] 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 Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 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 Multiply array([-1., -1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) 308s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 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 _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]] 308s Multiply array([[1., 0., 0.], 308s [0., 1., 0.], 308s [0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([0.4549, 0.6092, 0.2873]) 308s Multiply 6.283185307179586 and 1.3514 308s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785+0.803815332193922j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([ 1., -1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([ 0.00563989, -0.00434963, 0.0280896 ]) and array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., 1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.0451, 1.1092, -0.2873]) 308s Multiply 6.283185307179586 and 0.8669999999999999 308s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367196-0.7417417727387396j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 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 Multiply array([1., 1., 1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([0.00716854, 0.00444657, 0.02665789]) and array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) 308s Multiply array([-0.00716854, -0.00444657, -0.02665789]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9624501586797809 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 _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]] 308s Multiply array([[-1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., -1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([-0.4549, -0.6092, -0.2873]) 308s Multiply 6.283185307179586 and -1.3514 308s Multiply (18.53889682051013+0.03464820571247211j) and (-0.5948789050974785-0.803815332193922j) 308s Multiply -1 and array([1, 1, 1]) 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 Multiply matrix([[-1, -1, -1]]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 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 Multiply array([-1., 1., -1.]) and array([[ 0.00431423, 0.00076432, 0.00208999], 308s [ 0.00076432, 0.0043981 , -0.00071585], 308s [ 0.00208999, -0.00071585, 0.02528376]]) 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 Multiply array([-0.00563989, 0.00434963, -0.0280896 ]) and array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) 308s Multiply array([-0.00563989, -0.00434963, -0.0280896 ]) and array([1, 1, 1]) 308s Multiply (19.262188959416285+0.036j) and 0.9626367734104639 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 _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]] 308s Multiply array([[ 1., 0., 0.], 308s [ 0., -1., 0.], 308s [ 0., 0., 1.]]) and array([0.4549, 0.6092, 0.2873]) 308s _space_group_symop.t: is_value False provide_value True value [[0.0, 0.0, 0.0], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0], [0.5, 0.5, 0.0]] 308s Multiply array([1, 1, 1]) and array([ 0.9549, -0.1092, 0.2873]) 308s Multiply 6.283185307179586 and 1.133 308s Multiply (18.542491428715156+0.0346549238427767j) and (0.6706855765367199+0.7417417727387393j) 308s _space_group.multiplicity: is_value True provide_value True value 4 308s Adding _refln.f_complex, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 308s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 308s _refln.f_complex: is_value True provide_value True value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 308s 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']} 308s Set _refln.f_complex to derived value [(-24.483011935688957-0.14531513873147306j), (-32.10013070476692-0.022105624142555236j), (6.968572973478574+0.03567944175180271j)] 308s Function passed variables (-24.483011935688957-0.14531513873147306j) 308s Function passed variables (-32.10013070476692-0.022105624142555236j) 308s Function passed variables (6.968572973478574+0.03567944175180271j) 308s Adding _refln.f_calc, found pre-existing names: ['_refln.index_k', '_refln.hkl', '_refln.index_l', '_refln.index_h', '_refln.f_meas', '_refln.f_complex', '_refln.form_factor_table', '_refln.sin_theta_over_lambda'] 308s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 308s _refln.f_calc: is_value True provide_value False value [24.483443179680272, 32.10013831623999, 6.968664313142063] 308s Turning [24.483443179680272, 32.10013831623999, 6.968664313142063] into string 310s 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']}x 310s Set _refln.F_calc to derived value [24.483443179680272, 32.10013831623999, 6.968664313142063] 310s Result: [24.483443179680272, 32.10013831623999, 6.968664313142063] Target: ['23.993', '32.058', '6.604'] 310s CIF_CORE3.0.06 is a DDLm dictionary 310s Import mode All applied to following frames 310s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 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.wa25b8/build.hN4/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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 310s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 310s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 310s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 310s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 310s Doing full dictionary initialisation 310s Target id: _atom_sites_cartn_transform.mat_32 310s Target id: atom_type 310s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 310s typelist = list() 310s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 310s if type not in typelist: 310s typelist = drel_runtime.aug_append(typelist,type) 310s 310s 310s 310s for type in copy(typelist): 310s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 310s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 310s 310s 310s 310s Target id: _diffrn_standard_refln.hkl 310s Found explicit loop category alias: d for diffrn_standard_refln 310s Target id: _geom_hbond.distance_da 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: _refine_ls.f_calc_precision 310s Target id: _model_site.type_symbol 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 310s 310s d1 = numpy.linalg.norm( v1) 310s 310s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 310s continue 310s 310s 310s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 310s 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_range3 = range(len(ciffile[__pycitems[0]])) 310s __loop_range3 = [a for a in __loop_range3 if a > j] 310s for k in __loop_range3: 310s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 310s continue 310s 310s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 310s 310s d2 = numpy.linalg.norm( v2) 310s 310s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 310s continue 310s 310s 310s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 310s 310s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 310s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 310s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 310s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 310s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 310s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 310s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 310s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 310s 310s 310s 310s 310s 310s 310s 310s 310s Target id: _space_group_symop.seitz_matrix 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: _refln.b_calc 310s Target id: _atom_site.site_symmetry_multiplicity 310s Found explicit loop category alias: a for atom_site 310s Target id: _cell.reciprocal_orthogonal_matrix 310s Target id: _refln.f_squared_meas_su 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: _cell.volume 310s Found explicit loop category alias: c for cell 310s Target id: _atom_site_aniso.matrix_b 310s Found explicit loop category alias: a for atom_site_aniso 310s Target id: _refln.b_meas 310s Target id: _display_colour.rgb 310s Found explicit loop category alias: c for display_colour 310s Target id: _cell.reciprocal_length_a 310s Target id: _model_site.fract_xyz 310s Found explicit loop category alias: m for model_site 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: _refine_diff.density_rms 310s Target id: _cell.reciprocal_metric_tensor 310s Found explicit loop category alias: c for cell 310s Target id: _refln.phase_calc 310s Target id: _cell_measurement_refln.hkl 310s Found explicit loop category alias: c for cell_measurement_refln 310s Target id: _atom_sites_cartn_transform.mat_13 310s Target id: _model_site.radius_bond 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.convert_uiso_to_uij 310s Found explicit loop category alias: c for cell 310s Target id: _refine_diff.density_min 310s Target id: _reflns.limit_max 310s Found explicit loop category alias: t for reflns 310s Target id: _refln.f_calc 310s Target id: _model_site.adp_eigen_system 310s Target id: _refln.f_squared_calc 310s Target id: _refln.f_meas_su 310s Target id: _atom_sites_cartn_transform.mat_21 310s Target id: _diffrn_refln.hkl 310s Found explicit loop category alias: a for diffrn_refln 310s Target id: _refln.a_calc 310s Target id: _cell.orthogonal_matrix 310s Found explicit loop category alias: c for cell 310s Target id: _geom_bond.distance 310s Found explicit loop category alias: b for geom_bond 310s Found category used as item tag: subscribing 310s Set sub_subject to atom_site 310s Target id: _refln.f_meas 310s Target id: _atom_site.type_symbol 310s Target id: _refine_ls.r_factor_all 310s Target id: _diffrn_orient_matrix.ubij 310s Found explicit loop category alias: o for diffrn_orient_matrix 310s Target id: _diffrn_reflns_transf_matrix.tij 310s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 310s Target id: _atom_type.number_in_cell 310s Found explicit loop category alias: t for atom_type 310s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 310s Found explicit loop category alias: t for atom_sites_fract_transform 310s Target id: _cell.convert_uij_to_betaij 310s Found explicit loop category alias: c for cell 310s Target id: _refine_diff.density_max 310s Target id: _space_group_symop.t 310s Target id: _atom_site.fract_xyz 310s Found explicit loop category alias: a for atom_site 310s Target id: _atom_sites_fract_transform.matrix 310s Found explicit loop category alias: a for atom_sites_fract_transform 310s Target id: _refln.form_factor_table 310s Found explicit loop category alias: r for refln 310s Target id: _exptl_crystal.density_diffrn 310s Target id: _atom_site_aniso.type_symbol 310s Target id: _atom_site.cartn_xyz 310s Found explicit loop category alias: a for atom_site 310s Target id: _atom_type_scat.dispersion_real 310s Found explicit loop category alias: q for atom_type_scat 310s Target id: _atom_sites_cartn_transform.mat_11 310s Target id: _atom_sites_cartn_transform.mat_12 310s Target id: _cell.metric_tensor 310s Found explicit loop category alias: c for cell 310s Target id: _diffrn_orient_refln.hkl 310s Found explicit loop category alias: a for diffrn_orient_refln 310s Target id: _space_group_symop.id 310s Target id: _atom_sites_cartn_transform.mat_31 310s Target id: _diffrn_reflns.limit_min 310s Found explicit loop category alias: t for diffrn_reflns 310s Target id: _cell.vector_b 310s Target id: geom_torsion 310s Syntax error at position 1410, line 58844 token =, value = 310s Surrounding text: .atom_site_label_1 = m1.label 310s .atom_site_label_2 *= m2.label 310s .atom_site_label_3 = m3.label 310s 310s Syntax error in method for geom_torsion; leaving as is 310s ("", 'SyntaxError()') 310s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 310s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 310s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 310s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 310s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 310s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 310s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 310s tok = call_errorfunc(self.errorfunc, errtoken, self) 310s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 310s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 310s r = errorfunc(token) 310s ^^^^^^^^^^^^^^^^ 310s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 310s raise SyntaxError 310s None 310s Target id: _space_group.crystal_system 310s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 310s Found explicit loop category alias: r for refln 310s Target id: geom_bond 310s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 310s dmin = ciffile['_geom.bond_distance_min'] 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 310s Found explicit loop category alias: c for cell 310s Target id: _atom_sites_cartn_transform.mat_23 310s Target id: _model_site.cartn_xyz 310s Found explicit loop category alias: m for model_site 310s Target id: _atom_type_scat.hi_ang_fox_coeffs 310s Found explicit loop category alias: t for atom_type_scat 310s Target id: _atom_type_scat.dispersion 310s Found explicit loop category alias: s for atom_type_scat 310s Target id: _reflns.limit_min 310s Found explicit loop category alias: t for reflns 310s Target id: _exptl_crystal.f_000 310s Target id: geom_contact 310s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 __pi1 in __loop_range1: 310s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 310s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 310s 310s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 __pi2 in __loop_range2: 310s if ciffile["_model_site.symop"][__pi2]!='1_555': 310s continue 310s 310s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 310s 310s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 310s 310s label = ciffile["_model_site.label"][__pi2] 310s 310s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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_range3 = range(len(ciffile[__pycitems[0]])) 310s for ns in __loop_range3: 310s 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]) 310s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 310s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 310s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 310s tran = list( StarList([i,j,k])) 310s bxyz = drel_runtime.drel_add(axyz,tran) 310s 310s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 310s 310s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 310s 310s if dradc: 310s continue 310s 310s 310s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 310s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 310s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 310s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 310s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 310s 310s 310s 310s 310s 310s 310s 310s 310s 310s 310s 310s 310s Target id: _exptl_crystal.colour 310s Target id: _cell.reciprocal_length_b 310s Target id: _space_group_symop.r 310s Target id: _atom_sites_cartn_transform.matrix 310s Target id: _atom_sites_cartn_transform.mat_22 310s Target id: _atom_type_scat.dispersion_imag 310s Found explicit loop category alias: q for atom_type_scat 310s Target id: _cell.vector_c 310s Target id: _cell.reciprocal_angle_beta 310s Found explicit loop category alias: c for cell 310s Target id: _cell.atomic_mass 310s Target id: _atom_site_aniso.matrix_u 310s Found explicit loop category alias: a for atom_site_aniso 310s Target id: _cell.reciprocal_vector_b 310s Found explicit loop category alias: c for cell 310s 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 }"] 310s 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 }'] 310s 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 }"] 310s 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 }"] 310s 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 }"] 310s 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 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 WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 311s def SymKey (s,ciffile): 311s if s=='.': 311s n = 1 311s 311s else: 311s n = int( s[0]) 311s 311s SymKey = n 311s 311s 311s return SymKey 311s 311s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 311s def Closest (v,w,ciffile): 311s d = numpy.subtract(v,w) 311s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 311s 311s Closest = list( [drel_runtime.drel_add(v,t),t]) 311s 311s 311s return Closest 311s 311s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 311s def Symop (n,t,ciffile): 311s d = drel_runtime.drel_add(t,5) 311s 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])) 311s 311s 311s return Symop 311s 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 'AtomType' (this is OK for category methods) 311s def AtomType (s,ciffile): 311s m = len( s) 311s n = 1 311s 311s if m>1 and s[1] not in '0123456789': 311s n = 2 311s 311s 311s if m>2 and s[2] in '+-': 311s n = 3 311s 311s 311s if m>3 and s[3] in '+-': 311s n = 4 311s 311s 311s AtomType = s[0:n] 311s 311s 311s return AtomType 311s 311s Set sub_subject to space_group_symop 311s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 311s def SymEquiv (c,x,ciffile): 311s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 311s 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)) 311s 311s 311s return SymEquiv 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 311s 311s CIF_CORE3.0.06 is a DDLm dictionary 311s Import mode All applied to following frames 312s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 312s TEMPL_ATTR1.4.08 is a DDLm dictionary 312s Import mode All applied to following frames 312s [] 312s Loopable cats:[] 312s Expansion list:{} 312s Expansion cat/obj values: {} 312s Keys for categories{} 312s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 312s COM_VAL1.4.05 is a DDLm dictionary 312s Import mode All applied to following frames 312s [] 312s Loopable cats:[] 312s Expansion list:{} 312s Expansion cat/obj values: {} 312s Keys for categories{} 312s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 312s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 312s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 312s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 312s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 312s Doing full dictionary initialisation 312s Target id: _atom_sites_cartn_transform.mat_32 312s Target id: atom_type 312s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 312s typelist = list() 312s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_atom_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range1 = range(len(ciffile[__pycitems[0]])) 312s for __pi1 in __loop_range1: 312s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 312s if type not in typelist: 312s typelist = drel_runtime.aug_append(typelist,type) 312s 312s 312s 312s for type in copy(typelist): 312s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 312s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 312s 312s 312s 312s Target id: _diffrn_standard_refln.hkl 312s Found explicit loop category alias: d for diffrn_standard_refln 312s Target id: _geom_hbond.distance_da 312s Found explicit loop category alias: g for geom_hbond 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _refine_ls.f_calc_precision 312s Target id: _model_site.type_symbol 312s Target id: model_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_type 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_type 312s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 312s atomlist = list() 312s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_atom_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range1 = range(len(ciffile[__pycitems[0]])) 312s for __pi1 in __loop_range1: 312s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 312s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 312s 312s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 312s 312s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 312s 312s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 312s 312s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 312s 312s 312s molelist = list() 312s dmin = ciffile['_geom.bond_distance_min'] 312s m = 0 312s n = 0 312s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 312s if m1!=0: 312s continue 312s 312s m = drel_runtime.aug_add(m,1) 312s 312s n = drel_runtime.aug_add(n,1) 312s 312s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 312s 312s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 312s 312s while True: 312s connect = "no" 312s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 312s if m2!=m: 312s continue 312s 312s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 312s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 312s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_space_group_symop.id'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range2 = range(len(ciffile[__pycitems[0]])) 312s for ns in __loop_range2: 312s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 312s bxyz,tran = Closest( axyz,a2,ciffile) 312s 312s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 312s 312s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 312s 312s if d>dmin and d %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range1 = range(len(ciffile[__pycitems[0]])) 312s for i in __loop_range1: 312s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range2 = range(len(ciffile[__pycitems[0]])) 312s for j in __loop_range2: 312s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 312s continue 312s 312s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 312s 312s d1 = numpy.linalg.norm( v1) 312s 312s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 312s continue 312s 312s 312s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 312s 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range3 = range(len(ciffile[__pycitems[0]])) 312s __loop_range3 = [a for a in __loop_range3 if a > j] 312s for k in __loop_range3: 312s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 312s continue 312s 312s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 312s 312s d2 = numpy.linalg.norm( v2) 312s 312s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 312s continue 312s 312s 312s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 312s 312s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 312s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 312s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 312s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 312s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 312s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 312s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 312s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 312s 312s 312s 312s 312s 312s 312s 312s 312s Target id: _space_group_symop.seitz_matrix 312s Target id: _model_site.radius_contact 312s Found explicit loop category alias: m for model_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_type 312s Target id: _refln.b_calc 312s Target id: _atom_site.site_symmetry_multiplicity 312s Found explicit loop category alias: a for atom_site 312s Target id: _cell.reciprocal_orthogonal_matrix 312s Target id: _refln.f_squared_meas_su 312s Target id: _geom_hbond.distance_dh 312s Found explicit loop category alias: g for geom_hbond 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _cell.volume 312s Found explicit loop category alias: c for cell 312s Target id: _atom_site_aniso.matrix_b 312s Found explicit loop category alias: a for atom_site_aniso 312s Target id: _refln.b_meas 312s Target id: _display_colour.rgb 312s Found explicit loop category alias: c for display_colour 312s Target id: _cell.reciprocal_length_a 312s Target id: _model_site.fract_xyz 312s Found explicit loop category alias: m for model_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _refine_diff.density_rms 312s Target id: _cell.reciprocal_metric_tensor 312s Found explicit loop category alias: c for cell 312s Target id: _refln.phase_calc 312s Target id: _cell_measurement_refln.hkl 312s Found explicit loop category alias: c for cell_measurement_refln 312s Target id: _atom_sites_cartn_transform.mat_13 312s Target id: _model_site.radius_bond 312s Found explicit loop category alias: m for model_site 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_type 312s Target id: _cell.convert_uiso_to_uij 312s Found explicit loop category alias: c for cell 312s Target id: _refine_diff.density_min 312s Target id: _reflns.limit_max 312s Found explicit loop category alias: t for reflns 312s Target id: _refln.f_calc 312s Target id: _model_site.adp_eigen_system 312s Target id: _refln.f_squared_calc 312s Target id: _refln.f_meas_su 312s Target id: _atom_sites_cartn_transform.mat_21 312s Target id: _diffrn_refln.hkl 312s Found explicit loop category alias: a for diffrn_refln 312s Target id: _refln.a_calc 312s Target id: _cell.orthogonal_matrix 312s Found explicit loop category alias: c for cell 312s Target id: _geom_bond.distance 312s Found explicit loop category alias: b for geom_bond 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _refln.f_meas 312s Target id: _atom_site.type_symbol 312s Target id: _refine_ls.r_factor_all 312s Target id: _diffrn_orient_matrix.ubij 312s Found explicit loop category alias: o for diffrn_orient_matrix 312s Target id: _diffrn_reflns_transf_matrix.tij 312s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 312s Target id: _atom_type.number_in_cell 312s Found explicit loop category alias: t for atom_type 312s Target id: _refln.f_squared_meas 312s Target id: _geom_contact.distance 312s Found explicit loop category alias: c for geom_contact 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _atom_type.key 312s Target id: _refln.f_complex 312s Found explicit loop category alias: r for refln 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_type_scat 312s Target id: _atom_sites_fract_transform.vector 312s Found explicit loop category alias: t for atom_sites_fract_transform 312s Target id: _cell.convert_uij_to_betaij 312s Found explicit loop category alias: c for cell 312s Target id: _refine_diff.density_max 312s Target id: _space_group_symop.t 312s Target id: _atom_site.fract_xyz 312s Found explicit loop category alias: a for atom_site 312s Target id: _atom_sites_fract_transform.matrix 312s Found explicit loop category alias: a for atom_sites_fract_transform 312s Target id: _refln.form_factor_table 312s Found explicit loop category alias: r for refln 312s Target id: _exptl_crystal.density_diffrn 312s Target id: _atom_site_aniso.type_symbol 312s Target id: _atom_site.cartn_xyz 312s Found explicit loop category alias: a for atom_site 312s Target id: _atom_type_scat.dispersion_real 312s Found explicit loop category alias: q for atom_type_scat 312s Target id: _atom_sites_cartn_transform.mat_11 312s Target id: _atom_sites_cartn_transform.mat_12 312s Target id: _cell.metric_tensor 312s Found explicit loop category alias: c for cell 312s Target id: _diffrn_orient_refln.hkl 312s Found explicit loop category alias: a for diffrn_orient_refln 312s Target id: _space_group_symop.id 312s Target id: _atom_sites_cartn_transform.mat_31 312s Target id: _diffrn_reflns.limit_min 312s Found explicit loop category alias: t for diffrn_reflns 312s Target id: _cell.vector_b 312s Target id: geom_torsion 312s Syntax error at position 1410, line 64898 token =, value = 312s Surrounding text: .atom_site_label_1 = m1.label 312s .atom_site_label_2 *= m2.label 312s .atom_site_label_3 = m3.label 312s 312s Syntax error in method for geom_torsion; leaving as is 312s ("", 'SyntaxError()') 312s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 312s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 312s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 312s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 312s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 312s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 312s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 312s tok = call_errorfunc(self.errorfunc, errtoken, self) 312s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 312s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 312s r = errorfunc(token) 312s ^^^^^^^^^^^^^^^^ 312s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 312s raise SyntaxError 312s None 312s Target id: _space_group.crystal_system 312s Target id: _atom_type.radius_contact 312s Target id: _geom_hbond.angle_dha 312s Found explicit loop category alias: a for geom_hbond 312s Found category used as item tag: subscribing 312s Set sub_subject to atom_site 312s Target id: _refln.sin_theta_over_lambda 312s Found explicit loop category alias: r for refln 312s Target id: geom_bond 312s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 312s dmin = ciffile['_geom.bond_distance_min'] 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range1 = range(len(ciffile[__pycitems[0]])) 312s for i in __loop_range1: 312s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range2 = range(len(ciffile[__pycitems[0]])) 312s for j in __loop_range2: 312s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 312s continue 312s 312s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 312s 312s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 312s continue 312s 312s 312s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 312s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 312s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 312s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 312s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 312s 312s 312s 312s 312s 312s 312s Target id: _cell.reciprocal_angle_alpha 312s Found explicit loop category alias: c for cell 312s Target id: _atom_sites_cartn_transform.mat_23 312s Target id: _model_site.cartn_xyz 312s Found explicit loop category alias: m for model_site 312s Target id: _atom_type_scat.hi_ang_fox_coeffs 312s Found explicit loop category alias: t for atom_type_scat 312s Target id: _atom_type_scat.dispersion 312s Found explicit loop category alias: s for atom_type_scat 312s Target id: _reflns.limit_min 312s Found explicit loop category alias: t for reflns 312s Target id: _exptl_crystal.f_000 312s Target id: geom_contact 312s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range1 = range(len(ciffile[__pycitems[0]])) 312s for __pi1 in __loop_range1: 312s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 312s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 312s 312s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_model_site.label'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range2 = range(len(ciffile[__pycitems[0]])) 312s for __pi2 in __loop_range2: 312s if ciffile["_model_site.symop"][__pi2]!='1_555': 312s continue 312s 312s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 312s 312s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 312s 312s label = ciffile["_model_site.label"][__pi2] 312s 312s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 312s print('names in cat = %s' % repr(__pyallitems)) 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('names in cat -> %s' % repr(__pycitems)) 312s if len(__pycitems)==0: 312s __pydummy = ciffile['_space_group_symop.id'] 312s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 312s print('After category creation, names in cat ->' + repr(__pycitems)) 312s 312s __loop_range3 = range(len(ciffile[__pycitems[0]])) 312s for ns in __loop_range3: 312s 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]) 312s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 312s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 312s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 312s tran = list( StarList([i,j,k])) 312s bxyz = drel_runtime.drel_add(axyz,tran) 312s 312s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 312s 312s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 312s 312s if dradc: 312s continue 312s 312s 312s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 312s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 312s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 312s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 312s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 312s 312s 312s 312s 312s 312s 312s 312s 312s 312s 312s 312s 312s Target id: _exptl_crystal.colour 312s Target id: _cell.reciprocal_length_b 312s Target id: _space_group_symop.r 312s Target id: _atom_sites_cartn_transform.matrix 312s Target id: _atom_sites_cartn_transform.mat_22 312s Target id: _atom_type_scat.dispersion_imag 312s Found explicit loop category alias: q for atom_type_scat 312s Target id: _cell.vector_c 312s Target id: _cell.reciprocal_angle_beta 312s Found explicit loop category alias: c for cell 312s Target id: _cell.atomic_mass 312s Target id: _atom_site_aniso.matrix_u 312s Found explicit loop category alias: a for atom_site_aniso 312s Target id: _cell.reciprocal_vector_b 312s Found explicit loop category alias: c for cell 312s 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 }"] 312s 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 }'] 312s 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 }"] 312s 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 }"] 312s 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 }"] 312s 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 }'] 314s 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 }']. 314s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 314s def SymKey (s,ciffile): 314s if s=='.': 314s n = 1 314s 314s else: 314s n = int( s[0]) 314s 314s SymKey = n 314s 314s 314s return SymKey 314s 314s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 314s def Closest (v,w,ciffile): 314s d = numpy.subtract(v,w) 314s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 314s 314s Closest = list( [drel_runtime.drel_add(v,t),t]) 314s 314s 314s return Closest 314s 314s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 314s def Symop (n,t,ciffile): 314s d = drel_runtime.drel_add(t,5) 314s 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])) 314s 314s 314s return Symop 314s 314s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 314s def SymLat (s,ciffile): 314s if s[0]==' ': 314s v = StarList([5,5,5]) 314s 314s else: 314s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 314s 314s SymLat = numpy.subtract(v,5) 314s 314s 314s return SymLat 314s 314s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 314s def AtomType (s,ciffile): 314s m = len( s) 314s n = 1 314s 314s if m>1 and s[1] not in '0123456789': 314s n = 2 314s 314s 314s if m>2 and s[2] in '+-': 314s n = 3 314s 314s 314s if m>3 and s[3] in '+-': 314s n = 4 314s 314s 314s AtomType = s[0:n] 314s 314s 314s return AtomType 314s 314s Set sub_subject to space_group_symop 314s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 314s def SymEquiv (c,x,ciffile): 314s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 314s 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)) 314s 314s 314s return SymEquiv 314s 314s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 314s def SeitzFromJones (j,ciffile): 314s joneschrs = "123456xyz/,+- " 314s 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') 314s 314s axis = 0 314s 314s sign = 1 314s 314s inum = 0 314s 314s for i in range(0,numpy.subtract(len( j),1)+1,1): 314s c = j[i] 314s if c not in joneschrs: 314s print( 'illegal char in symmetry xyz') 314s 314s 314s if c==' ': 314s continue 314s 314s 314s if c==',': 314s axis = drel_runtime.aug_add(axis,1) 314s inum = 0 314s 314s sign = 1 314s 314s 314s elif c=='+': 314s sign = drel_runtime.drel_dot(+1,1) 314s 314s elif c=='-': 314s sign = drel_runtime.drel_dot(-1,1) 314s 314s elif c=='x': 314s s[axis,0] = sign 314s 314s elif c=='y': 314s s[axis,1] = sign 314s 314s elif c=='z': 314s s[axis,2] = sign 314s 314s else: 314s if inum==0: 314s m = int( c) 314s 314s if inum==1 and c!='/': 314s print( 'illegal num in symmetry xyz') 314s 314s 314s if inum==2: 314s n = int( c) 314s if n==5: 314s print( 'illegal translation in symmetry xyz') 314s 314s 314s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 314s 314s sign = 1 314s 314s 314s 314s inum = drel_runtime.aug_add(inum,1) 314s 314s 314s 314s 314s 314s SeitzFromJones = s 314s 314s 314s return SeitzFromJones 314s 314s CIF_CORE3.0.06 is a DDLm dictionary 314s Import mode All applied to following frames 315s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 315s TEMPL_ATTR1.4.08 is a DDLm dictionary 315s Import mode All applied to following frames 315s [] 315s Loopable cats:[] 315s Expansion list:{} 315s Expansion cat/obj values: {} 315s Keys for categories{} 315s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 315s COM_VAL1.4.05 is a DDLm dictionary 315s Import mode All applied to following frames 315s [] 315s Loopable cats:[] 315s Expansion list:{} 315s Expansion cat/obj values: {} 315s Keys for categories{} 315s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 315s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 315s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 315s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 315s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 315s Doing full dictionary initialisation 315s Target id: _atom_sites_cartn_transform.mat_32 315s Target id: atom_type 315s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 315s typelist = list() 315s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_atom_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range1 = range(len(ciffile[__pycitems[0]])) 315s for __pi1 in __loop_range1: 315s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 315s if type not in typelist: 315s typelist = drel_runtime.aug_append(typelist,type) 315s 315s 315s 315s for type in copy(typelist): 315s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 315s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 315s 315s 315s 315s Target id: _diffrn_standard_refln.hkl 315s Found explicit loop category alias: d for diffrn_standard_refln 315s Target id: _geom_hbond.distance_da 315s Found explicit loop category alias: g for geom_hbond 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _refine_ls.f_calc_precision 315s Target id: _model_site.type_symbol 315s Target id: model_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_type 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_type 315s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 315s atomlist = list() 315s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_atom_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range1 = range(len(ciffile[__pycitems[0]])) 315s for __pi1 in __loop_range1: 315s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 315s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 315s 315s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 315s 315s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 315s 315s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 315s 315s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 315s 315s 315s molelist = list() 315s dmin = ciffile['_geom.bond_distance_min'] 315s m = 0 315s n = 0 315s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 315s if m1!=0: 315s continue 315s 315s m = drel_runtime.aug_add(m,1) 315s 315s n = drel_runtime.aug_add(n,1) 315s 315s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 315s 315s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 315s 315s while True: 315s connect = "no" 315s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 315s if m2!=m: 315s continue 315s 315s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 315s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 315s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_space_group_symop.id'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range2 = range(len(ciffile[__pycitems[0]])) 315s for ns in __loop_range2: 315s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 315s bxyz,tran = Closest( axyz,a2,ciffile) 315s 315s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 315s 315s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 315s 315s if d>dmin and d %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range1 = range(len(ciffile[__pycitems[0]])) 315s for i in __loop_range1: 315s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range2 = range(len(ciffile[__pycitems[0]])) 315s for j in __loop_range2: 315s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 315s continue 315s 315s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 315s 315s d1 = numpy.linalg.norm( v1) 315s 315s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 315s continue 315s 315s 315s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 315s 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range3 = range(len(ciffile[__pycitems[0]])) 315s __loop_range3 = [a for a in __loop_range3 if a > j] 315s for k in __loop_range3: 315s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 315s continue 315s 315s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 315s 315s d2 = numpy.linalg.norm( v2) 315s 315s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 315s continue 315s 315s 315s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 315s 315s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 315s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 315s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 315s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 315s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 315s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 315s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 315s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 315s 315s 315s 315s 315s 315s 315s 315s 315s Target id: _space_group_symop.seitz_matrix 315s Target id: _model_site.radius_contact 315s Found explicit loop category alias: m for model_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_type 315s Target id: _refln.b_calc 315s Target id: _atom_site.site_symmetry_multiplicity 315s Found explicit loop category alias: a for atom_site 315s Target id: _cell.reciprocal_orthogonal_matrix 315s Target id: _refln.f_squared_meas_su 315s Target id: _geom_hbond.distance_dh 315s Found explicit loop category alias: g for geom_hbond 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _cell.volume 315s Found explicit loop category alias: c for cell 315s Target id: _atom_site_aniso.matrix_b 315s Found explicit loop category alias: a for atom_site_aniso 315s Target id: _refln.b_meas 315s Target id: _display_colour.rgb 315s Found explicit loop category alias: c for display_colour 315s Target id: _cell.reciprocal_length_a 315s Target id: _model_site.fract_xyz 315s Found explicit loop category alias: m for model_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _refine_diff.density_rms 315s Target id: _cell.reciprocal_metric_tensor 315s Found explicit loop category alias: c for cell 315s Target id: _refln.phase_calc 315s Target id: _cell_measurement_refln.hkl 315s Found explicit loop category alias: c for cell_measurement_refln 315s Target id: _atom_sites_cartn_transform.mat_13 315s Target id: _model_site.radius_bond 315s Found explicit loop category alias: m for model_site 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_type 315s Target id: _cell.convert_uiso_to_uij 315s Found explicit loop category alias: c for cell 315s Target id: _refine_diff.density_min 315s Target id: _reflns.limit_max 315s Found explicit loop category alias: t for reflns 315s Target id: _refln.f_calc 315s Target id: _model_site.adp_eigen_system 315s Target id: _refln.f_squared_calc 315s Target id: _refln.f_meas_su 315s Target id: _atom_sites_cartn_transform.mat_21 315s Target id: _diffrn_refln.hkl 315s Found explicit loop category alias: a for diffrn_refln 315s Target id: _refln.a_calc 315s Target id: _cell.orthogonal_matrix 315s Found explicit loop category alias: c for cell 315s Target id: _geom_bond.distance 315s Found explicit loop category alias: b for geom_bond 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _refln.f_meas 315s Target id: _atom_site.type_symbol 315s Target id: _refine_ls.r_factor_all 315s Target id: _diffrn_orient_matrix.ubij 315s Found explicit loop category alias: o for diffrn_orient_matrix 315s Target id: _diffrn_reflns_transf_matrix.tij 315s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 315s Target id: _atom_type.number_in_cell 315s Found explicit loop category alias: t for atom_type 315s Target id: _refln.f_squared_meas 315s Target id: _geom_contact.distance 315s Found explicit loop category alias: c for geom_contact 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _atom_type.key 315s Target id: _refln.f_complex 315s Found explicit loop category alias: r for refln 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_type_scat 315s Target id: _atom_sites_fract_transform.vector 315s Found explicit loop category alias: t for atom_sites_fract_transform 315s Target id: _cell.convert_uij_to_betaij 315s Found explicit loop category alias: c for cell 315s Target id: _refine_diff.density_max 315s Target id: _space_group_symop.t 315s Target id: _atom_site.fract_xyz 315s Found explicit loop category alias: a for atom_site 315s Target id: _atom_sites_fract_transform.matrix 315s Found explicit loop category alias: a for atom_sites_fract_transform 315s Target id: _refln.form_factor_table 315s Found explicit loop category alias: r for refln 315s Target id: _exptl_crystal.density_diffrn 315s Target id: _atom_site_aniso.type_symbol 315s Target id: _atom_site.cartn_xyz 315s Found explicit loop category alias: a for atom_site 315s Target id: _atom_type_scat.dispersion_real 315s Found explicit loop category alias: q for atom_type_scat 315s Target id: _atom_sites_cartn_transform.mat_11 315s Target id: _atom_sites_cartn_transform.mat_12 315s Target id: _cell.metric_tensor 315s Found explicit loop category alias: c for cell 315s Target id: _diffrn_orient_refln.hkl 315s Found explicit loop category alias: a for diffrn_orient_refln 315s Target id: _space_group_symop.id 315s Target id: _atom_sites_cartn_transform.mat_31 315s Target id: _diffrn_reflns.limit_min 315s Found explicit loop category alias: t for diffrn_reflns 315s Target id: _cell.vector_b 315s Target id: geom_torsion 315s Syntax error at position 1410, line 70952 token =, value = 315s Surrounding text: .atom_site_label_1 = m1.label 315s .atom_site_label_2 *= m2.label 315s .atom_site_label_3 = m3.label 315s 315s Syntax error in method for geom_torsion; leaving as is 315s ("", 'SyntaxError()') 315s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 315s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 315s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 315s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 315s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 315s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 315s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 315s tok = call_errorfunc(self.errorfunc, errtoken, self) 315s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 315s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 315s r = errorfunc(token) 315s ^^^^^^^^^^^^^^^^ 315s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 315s raise SyntaxError 315s None 315s Target id: _space_group.crystal_system 315s Target id: _atom_type.radius_contact 315s Target id: _geom_hbond.angle_dha 315s Found explicit loop category alias: a for geom_hbond 315s Found category used as item tag: subscribing 315s Set sub_subject to atom_site 315s Target id: _refln.sin_theta_over_lambda 315s Found explicit loop category alias: r for refln 315s Target id: geom_bond 315s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 315s dmin = ciffile['_geom.bond_distance_min'] 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range1 = range(len(ciffile[__pycitems[0]])) 315s for i in __loop_range1: 315s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range2 = range(len(ciffile[__pycitems[0]])) 315s for j in __loop_range2: 315s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 315s continue 315s 315s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 315s 315s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 315s continue 315s 315s 315s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 315s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 315s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 315s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 315s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 315s 315s 315s 315s 315s 315s 315s Target id: _cell.reciprocal_angle_alpha 315s Found explicit loop category alias: c for cell 315s Target id: _atom_sites_cartn_transform.mat_23 315s Target id: _model_site.cartn_xyz 315s Found explicit loop category alias: m for model_site 315s Target id: _atom_type_scat.hi_ang_fox_coeffs 315s Found explicit loop category alias: t for atom_type_scat 315s Target id: _atom_type_scat.dispersion 315s Found explicit loop category alias: s for atom_type_scat 315s Target id: _reflns.limit_min 315s Found explicit loop category alias: t for reflns 315s Target id: _exptl_crystal.f_000 315s Target id: geom_contact 315s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range1 = range(len(ciffile[__pycitems[0]])) 315s for __pi1 in __loop_range1: 315s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 315s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 315s 315s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_model_site.label'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range2 = range(len(ciffile[__pycitems[0]])) 315s for __pi2 in __loop_range2: 315s if ciffile["_model_site.symop"][__pi2]!='1_555': 315s continue 315s 315s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 315s 315s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 315s 315s label = ciffile["_model_site.label"][__pi2] 315s 315s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 315s print('names in cat = %s' % repr(__pyallitems)) 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('names in cat -> %s' % repr(__pycitems)) 315s if len(__pycitems)==0: 315s __pydummy = ciffile['_space_group_symop.id'] 315s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 315s print('After category creation, names in cat ->' + repr(__pycitems)) 315s 315s __loop_range3 = range(len(ciffile[__pycitems[0]])) 315s for ns in __loop_range3: 315s 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]) 315s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 315s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 315s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 315s tran = list( StarList([i,j,k])) 315s bxyz = drel_runtime.drel_add(axyz,tran) 315s 315s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 315s 315s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 315s 315s if dradc: 315s continue 315s 315s 315s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 315s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 315s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 315s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 315s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 315s 315s 315s 315s 315s 315s 315s 315s 315s 315s 315s 315s 315s Target id: _exptl_crystal.colour 315s Target id: _cell.reciprocal_length_b 315s Target id: _space_group_symop.r 315s Target id: _atom_sites_cartn_transform.matrix 315s Target id: _atom_sites_cartn_transform.mat_22 315s Target id: _atom_type_scat.dispersion_imag 315s Found explicit loop category alias: q for atom_type_scat 315s Target id: _cell.vector_c 315s Target id: _cell.reciprocal_angle_beta 315s Found explicit loop category alias: c for cell 315s Target id: _cell.atomic_mass 315s Target id: _atom_site_aniso.matrix_u 315s Found explicit loop category alias: a for atom_site_aniso 315s Target id: _cell.reciprocal_vector_b 315s Found explicit loop category alias: c for cell 315s 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 }"] 315s 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 }'] 315s 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 }"] 315s 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 }"] 315s 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 }"] 315s 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 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 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 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 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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 317s Import mode All applied to following frames 317s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 317s TEMPL_ATTR1.4.08 is a DDLm dictionary 317s Import mode All applied to following frames 317s [] 317s Loopable cats:[] 317s Expansion list:{} 317s Expansion cat/obj values: {} 317s Keys for categories{} 317s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 317s COM_VAL1.4.05 is a DDLm dictionary 317s Import mode All applied to following frames 317s [] 317s Loopable cats:[] 317s Expansion list:{} 317s Expansion cat/obj values: {} 317s Keys for categories{} 317s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 317s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 317s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 317s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 317s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 317s Doing full dictionary initialisation 317s Target id: _atom_sites_cartn_transform.mat_32 317s Target id: atom_type 317s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 317s typelist = list() 317s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 317s print('names in cat = %s' % repr(__pyallitems)) 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('names in cat -> %s' % repr(__pycitems)) 317s if len(__pycitems)==0: 317s __pydummy = ciffile['_atom_site.label'] 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('After category creation, names in cat ->' + repr(__pycitems)) 317s 317s __loop_range1 = range(len(ciffile[__pycitems[0]])) 317s for __pi1 in __loop_range1: 317s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 317s if type not in typelist: 317s typelist = drel_runtime.aug_append(typelist,type) 317s 317s 317s 317s for type in copy(typelist): 317s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 317s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 317s 317s 317s 317s Target id: _diffrn_standard_refln.hkl 317s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 317s Target id: _model_site.type_symbol 317s Target id: model_site 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_type 317s Found category used as item tag: subscribing 317s Set sub_subject to atom_type 317s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 317s atomlist = list() 317s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 317s print('names in cat = %s' % repr(__pyallitems)) 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('names in cat -> %s' % repr(__pycitems)) 317s if len(__pycitems)==0: 317s __pydummy = ciffile['_atom_site.label'] 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('After category creation, names in cat ->' + repr(__pycitems)) 317s 317s __loop_range1 = range(len(ciffile[__pycitems[0]])) 317s for __pi1 in __loop_range1: 317s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 317s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 317s 317s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 317s 317s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 317s 317s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 317s 317s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 317s 317s 317s molelist = list() 317s dmin = ciffile['_geom.bond_distance_min'] 317s m = 0 317s n = 0 317s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 317s if m1!=0: 317s continue 317s 317s m = drel_runtime.aug_add(m,1) 317s 317s n = drel_runtime.aug_add(n,1) 317s 317s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 317s 317s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 317s 317s while True: 317s connect = "no" 317s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 317s if m2!=m: 317s continue 317s 317s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 317s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 317s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 317s print('names in cat = %s' % repr(__pyallitems)) 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('names in cat -> %s' % repr(__pycitems)) 317s if len(__pycitems)==0: 317s __pydummy = ciffile['_space_group_symop.id'] 317s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 317s print('After category creation, names in cat ->' + repr(__pycitems)) 317s 317s __loop_range2 = range(len(ciffile[__pycitems[0]])) 317s for ns in __loop_range2: 317s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 317s bxyz,tran = Closest( axyz,a2,ciffile) 317s 317s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 317s 317s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 317s 317s if d>dmin and d %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for i in __loop_range1: 318s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for j in __loop_range2: 318s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 318s continue 318s 318s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 318s 318s d1 = numpy.linalg.norm( v1) 318s 318s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 318s continue 318s 318s 318s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 318s 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range3 = range(len(ciffile[__pycitems[0]])) 318s __loop_range3 = [a for a in __loop_range3 if a > j] 318s for k in __loop_range3: 318s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 318s continue 318s 318s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 318s 318s d2 = numpy.linalg.norm( v2) 318s 318s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 318s continue 318s 318s 318s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 318s 318s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 318s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 318s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 318s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 318s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 318s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 318s 318s 318s 318s 318s 318s 318s 318s 318s Target id: _space_group_symop.seitz_matrix 318s Target id: _model_site.radius_contact 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s Target id: _refln.b_calc 318s Target id: _atom_site.site_symmetry_multiplicity 318s Found explicit loop category alias: a for atom_site 318s Target id: _cell.reciprocal_orthogonal_matrix 318s Target id: _refln.f_squared_meas_su 318s Target id: _geom_hbond.distance_dh 318s Found explicit loop category alias: g for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _cell.volume 318s Found explicit loop category alias: c for cell 318s Target id: _atom_site_aniso.matrix_b 318s Found explicit loop category alias: a for atom_site_aniso 318s Target id: _refln.b_meas 318s Target id: _display_colour.rgb 318s Found explicit loop category alias: c for display_colour 318s Target id: _cell.reciprocal_length_a 318s Target id: _model_site.fract_xyz 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _refine_diff.density_rms 318s Target id: _cell.reciprocal_metric_tensor 318s Found explicit loop category alias: c for cell 318s Target id: _refln.phase_calc 318s Target id: _cell_measurement_refln.hkl 318s Found explicit loop category alias: c for cell_measurement_refln 318s Target id: _atom_sites_cartn_transform.mat_13 318s Target id: _model_site.radius_bond 318s Found explicit loop category alias: m for model_site 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type 318s Target id: _cell.convert_uiso_to_uij 318s Found explicit loop category alias: c for cell 318s Target id: _refine_diff.density_min 318s Target id: _reflns.limit_max 318s Found explicit loop category alias: t for reflns 318s Target id: _refln.f_calc 318s Target id: _model_site.adp_eigen_system 318s Target id: _refln.f_squared_calc 318s Target id: _refln.f_meas_su 318s Target id: _atom_sites_cartn_transform.mat_21 318s Target id: _diffrn_refln.hkl 318s Found explicit loop category alias: a for diffrn_refln 318s Target id: _refln.a_calc 318s Target id: _cell.orthogonal_matrix 318s Found explicit loop category alias: c for cell 318s Target id: _geom_bond.distance 318s Found explicit loop category alias: b for geom_bond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _refln.f_meas 318s Target id: _atom_site.type_symbol 318s Target id: _refine_ls.r_factor_all 318s Target id: _diffrn_orient_matrix.ubij 318s Found explicit loop category alias: o for diffrn_orient_matrix 318s Target id: _diffrn_reflns_transf_matrix.tij 318s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 318s Target id: _atom_type.number_in_cell 318s Found explicit loop category alias: t for atom_type 318s Target id: _refln.f_squared_meas 318s Target id: _geom_contact.distance 318s Found explicit loop category alias: c for geom_contact 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _atom_type.key 318s Target id: _refln.f_complex 318s Found explicit loop category alias: r for refln 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_type_scat 318s Target id: _atom_sites_fract_transform.vector 318s Found explicit loop category alias: t for atom_sites_fract_transform 318s Target id: _cell.convert_uij_to_betaij 318s Found explicit loop category alias: c for cell 318s Target id: _refine_diff.density_max 318s Target id: _space_group_symop.t 318s Target id: _atom_site.fract_xyz 318s Found explicit loop category alias: a for atom_site 318s Target id: _atom_sites_fract_transform.matrix 318s Found explicit loop category alias: a for atom_sites_fract_transform 318s Target id: _refln.form_factor_table 318s Found explicit loop category alias: r for refln 318s Target id: _exptl_crystal.density_diffrn 318s Target id: _atom_site_aniso.type_symbol 318s Target id: _atom_site.cartn_xyz 318s Found explicit loop category alias: a for atom_site 318s Target id: _atom_type_scat.dispersion_real 318s Found explicit loop category alias: q for atom_type_scat 318s Target id: _atom_sites_cartn_transform.mat_11 318s Target id: _atom_sites_cartn_transform.mat_12 318s Target id: _cell.metric_tensor 318s Found explicit loop category alias: c for cell 318s Target id: _diffrn_orient_refln.hkl 318s Found explicit loop category alias: a for diffrn_orient_refln 318s Target id: _space_group_symop.id 318s Target id: _atom_sites_cartn_transform.mat_31 318s Target id: _diffrn_reflns.limit_min 318s Found explicit loop category alias: t for diffrn_reflns 318s Target id: _cell.vector_b 318s Target id: geom_torsion 318s Syntax error at position 1410, line 77006 token =, value = 318s Surrounding text: .atom_site_label_1 = m1.label 318s .atom_site_label_2 *= m2.label 318s .atom_site_label_3 = m3.label 318s 318s Syntax error in method for geom_torsion; leaving as is 318s ("", 'SyntaxError()') 318s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 318s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 318s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 318s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 318s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 318s tok = call_errorfunc(self.errorfunc, errtoken, self) 318s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 318s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 318s r = errorfunc(token) 318s ^^^^^^^^^^^^^^^^ 318s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 318s raise SyntaxError 318s None 318s Target id: _space_group.crystal_system 318s Target id: _atom_type.radius_contact 318s Target id: _geom_hbond.angle_dha 318s Found explicit loop category alias: a for geom_hbond 318s Found category used as item tag: subscribing 318s Set sub_subject to atom_site 318s Target id: _refln.sin_theta_over_lambda 318s Found explicit loop category alias: r for refln 318s Target id: geom_bond 318s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 318s dmin = ciffile['_geom.bond_distance_min'] 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for i in __loop_range1: 318s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for j in __loop_range2: 318s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 318s continue 318s 318s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 318s 318s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 318s continue 318s 318s 318s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 318s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 318s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 318s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 318s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 318s 318s 318s 318s 318s 318s 318s Target id: _cell.reciprocal_angle_alpha 318s Found explicit loop category alias: c for cell 318s Target id: _atom_sites_cartn_transform.mat_23 318s Target id: _model_site.cartn_xyz 318s Found explicit loop category alias: m for model_site 318s Target id: _atom_type_scat.hi_ang_fox_coeffs 318s Found explicit loop category alias: t for atom_type_scat 318s Target id: _atom_type_scat.dispersion 318s Found explicit loop category alias: s for atom_type_scat 318s Target id: _reflns.limit_min 318s Found explicit loop category alias: t for reflns 318s Target id: _exptl_crystal.f_000 318s Target id: geom_contact 318s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range1 = range(len(ciffile[__pycitems[0]])) 318s for __pi1 in __loop_range1: 318s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 318s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 318s 318s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_model_site.label'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range2 = range(len(ciffile[__pycitems[0]])) 318s for __pi2 in __loop_range2: 318s if ciffile["_model_site.symop"][__pi2]!='1_555': 318s continue 318s 318s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 318s 318s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 318s 318s label = ciffile["_model_site.label"][__pi2] 318s 318s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 318s print('names in cat = %s' % repr(__pyallitems)) 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('names in cat -> %s' % repr(__pycitems)) 318s if len(__pycitems)==0: 318s __pydummy = ciffile['_space_group_symop.id'] 318s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 318s print('After category creation, names in cat ->' + repr(__pycitems)) 318s 318s __loop_range3 = range(len(ciffile[__pycitems[0]])) 318s for ns in __loop_range3: 318s 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]) 318s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 318s tran = list( StarList([i,j,k])) 318s bxyz = drel_runtime.drel_add(axyz,tran) 318s 318s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 318s 318s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 318s 318s if dradc: 318s continue 318s 318s 318s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 318s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 318s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 318s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 318s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s 318s Target id: _exptl_crystal.colour 318s Target id: _cell.reciprocal_length_b 318s Target id: _space_group_symop.r 318s Target id: _atom_sites_cartn_transform.matrix 318s Target id: _atom_sites_cartn_transform.mat_22 318s Target id: _atom_type_scat.dispersion_imag 318s Found explicit loop category alias: q for atom_type_scat 318s Target id: _cell.vector_c 318s Target id: _cell.reciprocal_angle_beta 318s Found explicit loop category alias: c for cell 318s Target id: _cell.atomic_mass 318s Target id: _atom_site_aniso.matrix_u 318s Found explicit loop category alias: a for atom_site_aniso 318s Target id: _cell.reciprocal_vector_b 318s Found explicit loop category alias: c for cell 318s 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 }"] 318s 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 }'] 318s 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 }"] 318s 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 }"] 318s 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 }"] 318s 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 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 }'].s 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 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 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 '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 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 '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 _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 319s _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'] 319s Keyed packet: ['o2', '.4009(5)', '.5162(5)', '.2290(11)', '.033(3)', 'Uiso', '1.00000'] 319s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s _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)'] 319s Keyed packet: ['o2', '.029(3)', '.031(3)', '.040(3)', '-.008(3)', '.015(2)', '-.010(2)'] 319s CIF_CORE3.0.06 is a DDLm dictionary 319s Import mode All applied to following frames 320s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 320s TEMPL_ATTR1.4.08 is a DDLm dictionary 320s Import mode All applied to following frames 320s [] 320s Loopable cats:[] 320s Expansion list:{} 320s Expansion cat/obj values: {} 320s Keys for categories{} 320s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 320s COM_VAL1.4.05 is a DDLm dictionary 320s Import mode All applied to following frames 320s [] 320s Loopable cats:[] 320s Expansion list:{} 320s Expansion cat/obj values: {} 320s Keys for categories{} 320s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 320s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 320s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 320s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 320s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 320s Doing full dictionary initialisation 320s Target id: _atom_sites_cartn_transform.mat_32 320s Target id: atom_type 320s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 320s typelist = list() 320s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_atom_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 320s if type not in typelist: 320s typelist = drel_runtime.aug_append(typelist,type) 320s 320s 320s 320s for type in copy(typelist): 320s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 320s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 320s 320s 320s 320s Target id: _diffrn_standard_refln.hkl 320s Found explicit loop category alias: d for diffrn_standard_refln 320s Target id: _geom_hbond.distance_da 320s Found explicit loop category alias: g for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _refine_ls.f_calc_precision 320s Target id: _model_site.type_symbol 320s Target id: model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 320s atomlist = list() 320s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_atom_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 320s 320s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 320s 320s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 320s 320s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 320s 320s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 320s 320s 320s molelist = list() 320s dmin = ciffile['_geom.bond_distance_min'] 320s m = 0 320s n = 0 320s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 320s if m1!=0: 320s continue 320s 320s m = drel_runtime.aug_add(m,1) 320s 320s n = drel_runtime.aug_add(n,1) 320s 320s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 320s 320s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 320s 320s while True: 320s connect = "no" 320s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 320s if m2!=m: 320s continue 320s 320s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 320s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_space_group_symop.id'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for ns in __loop_range2: 320s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 320s bxyz,tran = Closest( axyz,a2,ciffile) 320s 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 320s 320s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 320s 320s if d>dmin and d %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for i in __loop_range1: 320s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for j in __loop_range2: 320s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 320s continue 320s 320s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 320s 320s d1 = numpy.linalg.norm( v1) 320s 320s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 320s continue 320s 320s 320s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 320s 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range3 = range(len(ciffile[__pycitems[0]])) 320s __loop_range3 = [a for a in __loop_range3 if a > j] 320s for k in __loop_range3: 320s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 320s continue 320s 320s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 320s 320s d2 = numpy.linalg.norm( v2) 320s 320s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 320s continue 320s 320s 320s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 320s 320s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 320s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 320s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 320s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 320s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 320s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 320s 320s 320s 320s 320s 320s 320s 320s 320s Target id: _space_group_symop.seitz_matrix 320s Target id: _model_site.radius_contact 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Target id: _refln.b_calc 320s Target id: _atom_site.site_symmetry_multiplicity 320s Found explicit loop category alias: a for atom_site 320s Target id: _cell.reciprocal_orthogonal_matrix 320s Target id: _refln.f_squared_meas_su 320s Target id: _geom_hbond.distance_dh 320s Found explicit loop category alias: g for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _cell.volume 320s Found explicit loop category alias: c for cell 320s Target id: _atom_site_aniso.matrix_b 320s Found explicit loop category alias: a for atom_site_aniso 320s Target id: _refln.b_meas 320s Target id: _display_colour.rgb 320s Found explicit loop category alias: c for display_colour 320s Target id: _cell.reciprocal_length_a 320s Target id: _model_site.fract_xyz 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _refine_diff.density_rms 320s Target id: _cell.reciprocal_metric_tensor 320s Found explicit loop category alias: c for cell 320s Target id: _refln.phase_calc 320s Target id: _cell_measurement_refln.hkl 320s Found explicit loop category alias: c for cell_measurement_refln 320s Target id: _atom_sites_cartn_transform.mat_13 320s Target id: _model_site.radius_bond 320s Found explicit loop category alias: m for model_site 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type 320s Target id: _cell.convert_uiso_to_uij 320s Found explicit loop category alias: c for cell 320s Target id: _refine_diff.density_min 320s Target id: _reflns.limit_max 320s Found explicit loop category alias: t for reflns 320s Target id: _refln.f_calc 320s Target id: _model_site.adp_eigen_system 320s Target id: _refln.f_squared_calc 320s Target id: _refln.f_meas_su 320s Target id: _atom_sites_cartn_transform.mat_21 320s Target id: _diffrn_refln.hkl 320s Found explicit loop category alias: a for diffrn_refln 320s Target id: _refln.a_calc 320s Target id: _cell.orthogonal_matrix 320s Found explicit loop category alias: c for cell 320s Target id: _geom_bond.distance 320s Found explicit loop category alias: b for geom_bond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _refln.f_meas 320s Target id: _atom_site.type_symbol 320s Target id: _refine_ls.r_factor_all 320s Target id: _diffrn_orient_matrix.ubij 320s Found explicit loop category alias: o for diffrn_orient_matrix 320s Target id: _diffrn_reflns_transf_matrix.tij 320s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 320s Target id: _atom_type.number_in_cell 320s Found explicit loop category alias: t for atom_type 320s Target id: _refln.f_squared_meas 320s Target id: _geom_contact.distance 320s Found explicit loop category alias: c for geom_contact 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _atom_type.key 320s Target id: _refln.f_complex 320s Found explicit loop category alias: r for refln 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_type_scat 320s Target id: _atom_sites_fract_transform.vector 320s Found explicit loop category alias: t for atom_sites_fract_transform 320s Target id: _cell.convert_uij_to_betaij 320s Found explicit loop category alias: c for cell 320s Target id: _refine_diff.density_max 320s Target id: _space_group_symop.t 320s Target id: _atom_site.fract_xyz 320s Found explicit loop category alias: a for atom_site 320s Target id: _atom_sites_fract_transform.matrix 320s Found explicit loop category alias: a for atom_sites_fract_transform 320s Target id: _refln.form_factor_table 320s Found explicit loop category alias: r for refln 320s Target id: _exptl_crystal.density_diffrn 320s Target id: _atom_site_aniso.type_symbol 320s Target id: _atom_site.cartn_xyz 320s Found explicit loop category alias: a for atom_site 320s Target id: _atom_type_scat.dispersion_real 320s Found explicit loop category alias: q for atom_type_scat 320s Target id: _atom_sites_cartn_transform.mat_11 320s Target id: _atom_sites_cartn_transform.mat_12 320s Target id: _cell.metric_tensor 320s Found explicit loop category alias: c for cell 320s Target id: _diffrn_orient_refln.hkl 320s Found explicit loop category alias: a for diffrn_orient_refln 320s Target id: _space_group_symop.id 320s Target id: _atom_sites_cartn_transform.mat_31 320s Target id: _diffrn_reflns.limit_min 320s Found explicit loop category alias: t for diffrn_reflns 320s Target id: _cell.vector_b 320s Target id: geom_torsion 320s Syntax error at position 1410, line 83060 token =, value = 320s Surrounding text: .atom_site_label_1 = m1.label 320s .atom_site_label_2 *= m2.label 320s .atom_site_label_3 = m3.label 320s 320s Syntax error in method for geom_torsion; leaving as is 320s ("", 'SyntaxError()') 320s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 320s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 320s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 320s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 320s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 320s tok = call_errorfunc(self.errorfunc, errtoken, self) 320s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 320s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 320s r = errorfunc(token) 320s ^^^^^^^^^^^^^^^^ 320s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 320s raise SyntaxError 320s None 320s Target id: _space_group.crystal_system 320s Target id: _atom_type.radius_contact 320s Target id: _geom_hbond.angle_dha 320s Found explicit loop category alias: a for geom_hbond 320s Found category used as item tag: subscribing 320s Set sub_subject to atom_site 320s Target id: _refln.sin_theta_over_lambda 320s Found explicit loop category alias: r for refln 320s Target id: geom_bond 320s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 320s dmin = ciffile['_geom.bond_distance_min'] 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for i in __loop_range1: 320s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for j in __loop_range2: 320s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 320s continue 320s 320s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 320s 320s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 320s continue 320s 320s 320s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 320s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 320s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 320s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 320s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 320s 320s 320s 320s 320s 320s 320s Target id: _cell.reciprocal_angle_alpha 320s Found explicit loop category alias: c for cell 320s Target id: _atom_sites_cartn_transform.mat_23 320s Target id: _model_site.cartn_xyz 320s Found explicit loop category alias: m for model_site 320s Target id: _atom_type_scat.hi_ang_fox_coeffs 320s Found explicit loop category alias: t for atom_type_scat 320s Target id: _atom_type_scat.dispersion 320s Found explicit loop category alias: s for atom_type_scat 320s Target id: _reflns.limit_min 320s Found explicit loop category alias: t for reflns 320s Target id: _exptl_crystal.f_000 320s Target id: geom_contact 320s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range1 = range(len(ciffile[__pycitems[0]])) 320s for __pi1 in __loop_range1: 320s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 320s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 320s 320s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_model_site.label'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range2 = range(len(ciffile[__pycitems[0]])) 320s for __pi2 in __loop_range2: 320s if ciffile["_model_site.symop"][__pi2]!='1_555': 320s continue 320s 320s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 320s 320s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 320s 320s label = ciffile["_model_site.label"][__pi2] 320s 320s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 320s print('names in cat = %s' % repr(__pyallitems)) 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('names in cat -> %s' % repr(__pycitems)) 320s if len(__pycitems)==0: 320s __pydummy = ciffile['_space_group_symop.id'] 320s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 320s print('After category creation, names in cat ->' + repr(__pycitems)) 320s 320s __loop_range3 = range(len(ciffile[__pycitems[0]])) 320s for ns in __loop_range3: 320s 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]) 320s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 320s tran = list( StarList([i,j,k])) 320s bxyz = drel_runtime.drel_add(axyz,tran) 320s 320s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 320s 320s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 320s 320s if dradc: 320s continue 320s 320s 320s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 320s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 320s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 320s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 320s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s 320s Target id: _exptl_crystal.colour 320s Target id: _cell.reciprocal_length_b 320s Target id: _space_group_symop.r 320s Target id: _atom_sites_cartn_transform.matrix 320s Target id: _atom_sites_cartn_transform.mat_22 320s Target id: _atom_type_scat.dispersion_imag 320s Found explicit loop category alias: q for atom_type_scat 320s Target id: _cell.vector_c 320s Target id: _cell.reciprocal_angle_beta 320s Found explicit loop category alias: c for cell 320s Target id: _cell.atomic_mass 320s Target id: _atom_site_aniso.matrix_u 320s Found explicit loop category alias: a for atom_site_aniso 320s Target id: _cell.reciprocal_vector_b 320s Found explicit loop category alias: c for cell 320s 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 }"] 320s 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 }'] 320s 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 }"] 320s 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 }"] 320s 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 }"] 320s 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 }'] 322s 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 }']. 322s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 322s def SymKey (s,ciffile): 322s if s=='.': 322s n = 1 322s 322s else: 322s n = int( s[0]) 322s 322s SymKey = n 322s 322s 322s return SymKey 322s 322s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 322s def Closest (v,w,ciffile): 322s d = numpy.subtract(v,w) 322s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 322s 322s Closest = list( [drel_runtime.drel_add(v,t),t]) 322s 322s 322s return Closest 322s 322s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 322s def Symop (n,t,ciffile): 322s d = drel_runtime.drel_add(t,5) 322s 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])) 322s 322s 322s return Symop 322s 322s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 322s def SymLat (s,ciffile): 322s if s[0]==' ': 322s v = StarList([5,5,5]) 322s 322s else: 322s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 322s 322s SymLat = numpy.subtract(v,5) 322s 322s 322s return SymLat 322s 322s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 322s def AtomType (s,ciffile): 322s m = len( s) 322s n = 1 322s 322s if m>1 and s[1] not in '0123456789': 322s n = 2 322s 322s 322s if m>2 and s[2] in '+-': 322s n = 3 322s 322s 322s if m>3 and s[3] in '+-': 322s n = 4 322s 322s 322s AtomType = s[0:n] 322s 322s 322s return AtomType 322s 322s Set sub_subject to space_group_symop 322s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 322s def SymEquiv (c,x,ciffile): 322s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 322s 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)) 322s 322s 322s return SymEquiv 322s 322s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 322s def SeitzFromJones (j,ciffile): 322s joneschrs = "123456xyz/,+- " 322s 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') 322s 322s axis = 0 322s 322s sign = 1 322s 322s inum = 0 322s 322s for i in range(0,numpy.subtract(len( j),1)+1,1): 322s c = j[i] 322s if c not in joneschrs: 322s print( 'illegal char in symmetry xyz') 322s 322s 322s if c==' ': 322s continue 322s 322s 322s if c==',': 322s axis = drel_runtime.aug_add(axis,1) 322s inum = 0 322s 322s sign = 1 322s 322s 322s elif c=='+': 322s sign = drel_runtime.drel_dot(+1,1) 322s 322s elif c=='-': 322s sign = drel_runtime.drel_dot(-1,1) 322s 322s elif c=='x': 322s s[axis,0] = sign 322s 322s elif c=='y': 322s s[axis,1] = sign 322s 322s elif c=='z': 322s s[axis,2] = sign 322s 322s else: 322s if inum==0: 322s m = int( c) 322s 322s if inum==1 and c!='/': 322s print( 'illegal num in symmetry xyz') 322s 322s 322s if inum==2: 322s n = int( c) 322s if n==5: 322s print( 'illegal translation in symmetry xyz') 322s 322s 322s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 322s 322s sign = 1 322s 322s 322s 322s inum = drel_runtime.aug_add(inum,1) 322s 322s 322s 322s 322s 322s SeitzFromJones = s 322s 322s 322s return SeitzFromJones 322s 322s All recursive calls will set allow_defaults to False 322s Recursion watch: call stack: ['_atom_type.radius_bond'] 322s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 322s Warning: no way of deriving item _atom_type.radius_bond, allow_defaults is False 322s All recursive calls will set allow_defaults to True 322s Recursion watch: call stack: ['_atom_type.radius_bond'] 322s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 322s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 322s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 322s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 322s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 322s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 322s Turning [0.74, 0.77, 0.37] into string 322s 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']} 322s Set _atom_type.radius_bond to derived value [0.74, 0.77, 0.37] 322s CIF_CORE3.0.06 is a DDLm dictionary 322s Import mode All applied to following frames 322s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 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.wa25b8/build.hN4/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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 322s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 322s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 322s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 323s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 323s Doing full dictionary initialisation 323s Target id: _atom_sites_cartn_transform.mat_32 323s Target id: atom_type 323s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 323s typelist = list() 323s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_atom_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range1 = range(len(ciffile[__pycitems[0]])) 323s for __pi1 in __loop_range1: 323s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 323s if type not in typelist: 323s typelist = drel_runtime.aug_append(typelist,type) 323s 323s 323s 323s for type in copy(typelist): 323s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 323s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 323s 323s 323s 323s Target id: _diffrn_standard_refln.hkl 323s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 323s Target id: _model_site.type_symbol 323s Target id: model_site 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_type 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_type 323s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 323s atomlist = list() 323s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_atom_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range1 = range(len(ciffile[__pycitems[0]])) 323s for __pi1 in __loop_range1: 323s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 323s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 323s 323s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 323s 323s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 323s 323s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 323s 323s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 323s 323s 323s molelist = list() 323s dmin = ciffile['_geom.bond_distance_min'] 323s m = 0 323s n = 0 323s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 323s if m1!=0: 323s continue 323s 323s m = drel_runtime.aug_add(m,1) 323s 323s n = drel_runtime.aug_add(n,1) 323s 323s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 323s 323s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 323s 323s while True: 323s connect = "no" 323s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 323s if m2!=m: 323s continue 323s 323s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 323s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 323s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_space_group_symop.id'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range2 = range(len(ciffile[__pycitems[0]])) 323s for ns in __loop_range2: 323s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 323s bxyz,tran = Closest( axyz,a2,ciffile) 323s 323s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 323s 323s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 323s 323s if d>dmin and d %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range1 = range(len(ciffile[__pycitems[0]])) 323s for i in __loop_range1: 323s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range2 = range(len(ciffile[__pycitems[0]])) 323s for j in __loop_range2: 323s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 323s continue 323s 323s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 323s 323s d1 = numpy.linalg.norm( v1) 323s 323s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 323s continue 323s 323s 323s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 323s 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range3 = range(len(ciffile[__pycitems[0]])) 323s __loop_range3 = [a for a in __loop_range3 if a > j] 323s for k in __loop_range3: 323s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 323s continue 323s 323s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 323s 323s d2 = numpy.linalg.norm( v2) 323s 323s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 323s continue 323s 323s 323s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 323s 323s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 323s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 323s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 323s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 323s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 323s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 323s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 323s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 323s 323s 323s 323s 323s 323s 323s 323s 323s Target id: _space_group_symop.seitz_matrix 323s Target id: _model_site.radius_contact 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: _refln.b_calc 323s Target id: _atom_site.site_symmetry_multiplicity 323s Found explicit loop category alias: a for atom_site 323s Target id: _cell.reciprocal_orthogonal_matrix 323s Target id: _refln.f_squared_meas_su 323s Target id: _geom_hbond.distance_dh 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: _cell.volume 323s Found explicit loop category alias: c for cell 323s Target id: _atom_site_aniso.matrix_b 323s Found explicit loop category alias: a for atom_site_aniso 323s Target id: _refln.b_meas 323s Target id: _display_colour.rgb 323s Found explicit loop category alias: c for display_colour 323s Target id: _cell.reciprocal_length_a 323s Target id: _model_site.fract_xyz 323s Found explicit loop category alias: m for model_site 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _refine_diff.density_rms 323s Target id: _cell.reciprocal_metric_tensor 323s Found explicit loop category alias: c for cell 323s Target id: _refln.phase_calc 323s Target id: _cell_measurement_refln.hkl 323s Found explicit loop category alias: c for cell_measurement_refln 323s Target id: _atom_sites_cartn_transform.mat_13 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: _cell.convert_uiso_to_uij 323s Found explicit loop category alias: c for cell 323s Target id: _refine_diff.density_min 323s Target id: _reflns.limit_max 323s Found explicit loop category alias: t for reflns 323s Target id: _refln.f_calc 323s Target id: _model_site.adp_eigen_system 323s Target id: _refln.f_squared_calc 323s Target id: _refln.f_meas_su 323s Target id: _atom_sites_cartn_transform.mat_21 323s Target id: _diffrn_refln.hkl 323s Found explicit loop category alias: a for diffrn_refln 323s Target id: _refln.a_calc 323s Target id: _cell.orthogonal_matrix 323s Found explicit loop category alias: c for cell 323s Target id: _geom_bond.distance 323s Found explicit loop category alias: b for geom_bond 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _refln.f_meas 323s Target id: _atom_site.type_symbol 323s Target id: _refine_ls.r_factor_all 323s Target id: _diffrn_orient_matrix.ubij 323s Found explicit loop category alias: o for diffrn_orient_matrix 323s Target id: _diffrn_reflns_transf_matrix.tij 323s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 323s Target id: _atom_type.number_in_cell 323s Found explicit loop category alias: t for atom_type 323s Target id: _refln.f_squared_meas 323s Target id: _geom_contact.distance 323s Found explicit loop category alias: c for geom_contact 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _atom_type.key 323s Target id: _refln.f_complex 323s Found explicit loop category alias: r for refln 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_type_scat 323s Target id: _atom_sites_fract_transform.vector 323s Found explicit loop category alias: t for atom_sites_fract_transform 323s Target id: _cell.convert_uij_to_betaij 323s Found explicit loop category alias: c for cell 323s Target id: _refine_diff.density_max 323s Target id: _space_group_symop.t 323s Target id: _atom_site.fract_xyz 323s Found explicit loop category alias: a for atom_site 323s Target id: _atom_sites_fract_transform.matrix 323s Found explicit loop category alias: a for atom_sites_fract_transform 323s Target id: _refln.form_factor_table 323s Found explicit loop category alias: r for refln 323s Target id: _exptl_crystal.density_diffrn 323s Target id: _atom_site_aniso.type_symbol 323s Target id: _atom_site.cartn_xyz 323s Found explicit loop category alias: a for atom_site 323s Target id: _atom_type_scat.dispersion_real 323s Found explicit loop category alias: q for atom_type_scat 323s Target id: _atom_sites_cartn_transform.mat_11 323s Target id: _atom_sites_cartn_transform.mat_12 323s Target id: _cell.metric_tensor 323s Found explicit loop category alias: c for cell 323s Target id: _diffrn_orient_refln.hkl 323s Found explicit loop category alias: a for diffrn_orient_refln 323s Target id: _space_group_symop.id 323s Target id: _atom_sites_cartn_transform.mat_31 323s Target id: _diffrn_reflns.limit_min 323s Found explicit loop category alias: t for diffrn_reflns 323s Target id: _cell.vector_b 323s Target id: geom_torsion 323s Syntax error at position 1410, line 89114 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: _space_group.crystal_system 323s Target id: _atom_type.radius_contact 323s Target id: _geom_hbond.angle_dha 323s Found explicit loop category alias: a for geom_hbond 323s Found category used as item tag: subscribing 323s Set sub_subject to atom_site 323s Target id: _refln.sin_theta_over_lambda 323s Found explicit loop category alias: r for refln 323s Target id: geom_bond 323s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 323s dmin = ciffile['_geom.bond_distance_min'] 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range1 = range(len(ciffile[__pycitems[0]])) 323s for i in __loop_range1: 323s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range2 = range(len(ciffile[__pycitems[0]])) 323s for j in __loop_range2: 323s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 323s continue 323s 323s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 323s 323s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 323s continue 323s 323s 323s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 323s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 323s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 323s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 323s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 323s 323s 323s 323s 323s 323s 323s Target id: _cell.reciprocal_angle_alpha 323s Found explicit loop category alias: c for cell 323s Target id: _atom_sites_cartn_transform.mat_23 323s Target id: _model_site.cartn_xyz 323s Found explicit loop category alias: m for model_site 323s Target id: _atom_type_scat.hi_ang_fox_coeffs 323s Found explicit loop category alias: t for atom_type_scat 323s Target id: _atom_type_scat.dispersion 323s Found explicit loop category alias: s for atom_type_scat 323s Target id: _reflns.limit_min 323s Found explicit loop category alias: t for reflns 323s Target id: _exptl_crystal.f_000 323s Target id: geom_contact 323s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range1 = range(len(ciffile[__pycitems[0]])) 323s for __pi1 in __loop_range1: 323s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 323s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 323s 323s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_model_site.label'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range2 = range(len(ciffile[__pycitems[0]])) 323s for __pi2 in __loop_range2: 323s if ciffile["_model_site.symop"][__pi2]!='1_555': 323s continue 323s 323s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 323s 323s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 323s 323s label = ciffile["_model_site.label"][__pi2] 323s 323s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 323s print('names in cat = %s' % repr(__pyallitems)) 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('names in cat -> %s' % repr(__pycitems)) 323s if len(__pycitems)==0: 323s __pydummy = ciffile['_space_group_symop.id'] 323s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 323s print('After category creation, names in cat ->' + repr(__pycitems)) 323s 323s __loop_range3 = range(len(ciffile[__pycitems[0]])) 323s for ns in __loop_range3: 323s 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]) 323s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 323s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 323s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 323s tran = list( StarList([i,j,k])) 323s bxyz = drel_runtime.drel_add(axyz,tran) 323s 323s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 323s 323s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 323s 323s if dradc: 323s continue 323s 323s 323s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 323s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 323s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 323s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 323s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 323s 323s 323s 323s 323s 323s 323s 323s 323s 323s 323s 323s 323s Target id: _exptl_crystal.colour 323s Target id: _cell.reciprocal_length_b 323s Target id: _space_group_symop.r 323s Target id: _atom_sites_cartn_transform.matrix 323s Target id: _atom_sites_cartn_transform.mat_22 323s Target id: _atom_type_scat.dispersion_imag 323s Found explicit loop category alias: q for atom_type_scat 323s Target id: _cell.vector_c 323s Target id: _cell.reciprocal_angle_beta 323s Found explicit loop category alias: c for cell 323s Target id: _cell.atomic_mass 323s Target id: _atom_site_aniso.matrix_u 323s Found explicit loop category alias: a for atom_site_aniso 323s Target id: _cell.reciprocal_vector_b 323s Found explicit loop category alias: c for cell 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 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 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 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 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 }'] 324s 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 }']. 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 324s def SymLat (s,ciffile): 324s if s[0]==' ': 324s v = StarList([5,5,5]) 324s 324s else: 324s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 324s 324s SymLat = numpy.subtract(v,5) 324s 324s 324s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 324s def SeitzFromJones (j,ciffile): 324s joneschrs = "123456xyz/,+- " 324s 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') 324s 324s axis = 0 324s 324s sign = 1 324s 324s inum = 0 324s 324s for i in range(0,numpy.subtract(len( j),1)+1,1): 324s c = j[i] 324s if c not in joneschrs: 324s print( 'illegal char in symmetry xyz') 324s 324s 324s if c==' ': 324s continue 324s 324s 324s if c==',': 324s axis = drel_runtime.aug_add(axis,1) 324s inum = 0 324s 324s sign = 1 324s 324s 324s elif c=='+': 324s sign = drel_runtime.drel_dot(+1,1) 324s 324s elif c=='-': 324s sign = drel_runtime.drel_dot(-1,1) 324s 324s elif c=='x': 324s s[axis,0] = sign 324s 324s elif c=='y': 324s s[axis,1] = sign 324s 324s elif c=='z': 324s s[axis,2] = sign 324s 324s else: 324s if inum==0: 324s m = int( c) 324s 324s if inum==1 and c!='/': 324s print( 'illegal num in symmetry xyz') 324s 324s 324s if inum==2: 324s n = int( c) 324s if n==5: 324s print( 'illegal translation in symmetry xyz') 324s 324s 324s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 324s 324s sign = 1 324s 324s 324s 324s inum = drel_runtime.aug_add(inum,1) 324s 324s 324s 324s 324s 324s SeitzFromJones = s 324s 324s 324s return SeitzFromJones 324s 324s CIF_CORE3.0.06 is a DDLm dictionary 324s Import mode All applied to following frames 325s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 325s TEMPL_ATTR1.4.08 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.wa25b8/build.hN4/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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 325s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 325s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 325s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 325s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 325s Doing full dictionary initialisation 325s Target id: _atom_sites_cartn_transform.mat_32 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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: _diffrn_standard_refln.hkl 325s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 325s Target id: _model_site.type_symbol 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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: _space_group_symop.seitz_matrix 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: _refln.b_calc 325s Target id: _atom_site.site_symmetry_multiplicity 325s Found explicit loop category alias: a for atom_site 325s Target id: _cell.reciprocal_orthogonal_matrix 325s Target id: _refln.f_squared_meas_su 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: _cell.volume 325s Found explicit loop category alias: c for cell 325s Target id: _atom_site_aniso.matrix_b 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: _refln.b_meas 325s Target id: _display_colour.rgb 325s Found explicit loop category alias: c for display_colour 325s Target id: _cell.reciprocal_length_a 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: _refine_diff.density_rms 325s Target id: _cell.reciprocal_metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _refln.phase_calc 325s Target id: _cell_measurement_refln.hkl 325s Found explicit loop category alias: c for cell_measurement_refln 325s Target id: _atom_sites_cartn_transform.mat_13 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: _cell.convert_uiso_to_uij 325s Found explicit loop category alias: c for cell 325s Target id: _refine_diff.density_min 325s Target id: _reflns.limit_max 325s Found explicit loop category alias: t for reflns 325s Target id: _refln.f_calc 325s Target id: _model_site.adp_eigen_system 325s Target id: _refln.f_squared_calc 325s Target id: _refln.f_meas_su 325s Target id: _atom_sites_cartn_transform.mat_21 325s Target id: _diffrn_refln.hkl 325s Found explicit loop category alias: a for diffrn_refln 325s Target id: _refln.a_calc 325s Target id: _cell.orthogonal_matrix 325s Found explicit loop category alias: c for cell 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: _refln.f_meas 325s Target id: _atom_site.type_symbol 325s Target id: _refine_ls.r_factor_all 325s Target id: _diffrn_orient_matrix.ubij 325s Found explicit loop category alias: o for diffrn_orient_matrix 325s Target id: _diffrn_reflns_transf_matrix.tij 325s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 325s Target id: _atom_type.number_in_cell 325s Found explicit loop category alias: t for atom_type 325s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 325s Found explicit loop category alias: t for atom_sites_fract_transform 325s Target id: _cell.convert_uij_to_betaij 325s Found explicit loop category alias: c for cell 325s Target id: _refine_diff.density_max 325s Target id: _space_group_symop.t 325s Target id: _atom_site.fract_xyz 325s Found explicit loop category alias: a for 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: _refln.form_factor_table 325s Found explicit loop category alias: r for refln 325s Target id: _exptl_crystal.density_diffrn 325s Target id: _atom_site_aniso.type_symbol 325s Target id: _atom_site.cartn_xyz 325s Found explicit loop category alias: a for atom_site 325s Target id: _atom_type_scat.dispersion_real 325s Found explicit loop category alias: q for atom_type_scat 325s Target id: _atom_sites_cartn_transform.mat_11 325s Target id: _atom_sites_cartn_transform.mat_12 325s Target id: _cell.metric_tensor 325s Found explicit loop category alias: c for cell 325s Target id: _diffrn_orient_refln.hkl 325s Found explicit loop category alias: a for diffrn_orient_refln 325s Target id: _space_group_symop.id 325s Target id: _atom_sites_cartn_transform.mat_31 325s Target id: _diffrn_reflns.limit_min 325s Found explicit loop category alias: t for diffrn_reflns 325s Target id: _cell.vector_b 325s Target id: geom_torsion 325s Syntax error at position 1410, line 95168 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: _space_group.crystal_system 325s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 325s Found explicit loop category alias: r for refln 325s Target id: geom_bond 325s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 325s dmin = ciffile['_geom.bond_distance_min'] 325s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 325s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 325s Found explicit loop category alias: c for cell 325s Target id: _atom_sites_cartn_transform.mat_23 325s Target id: _model_site.cartn_xyz 325s Found explicit loop category alias: m for model_site 325s Target id: _atom_type_scat.hi_ang_fox_coeffs 325s Found explicit loop category alias: t for atom_type_scat 325s Target id: _atom_type_scat.dispersion 325s Found explicit loop category alias: s for atom_type_scat 325s Target id: _reflns.limit_min 325s Found explicit loop category alias: t for reflns 325s Target id: _exptl_crystal.f_000 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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: _exptl_crystal.colour 325s Target id: _cell.reciprocal_length_b 325s Target id: _space_group_symop.r 325s Target id: _atom_sites_cartn_transform.matrix 325s Target id: _atom_sites_cartn_transform.mat_22 325s Target id: _atom_type_scat.dispersion_imag 325s Found explicit loop category alias: q for atom_type_scat 325s Target id: _cell.vector_c 325s Target id: _cell.reciprocal_angle_beta 325s Found explicit loop category alias: c for cell 325s Target id: _cell.atomic_mass 325s Target id: _atom_site_aniso.matrix_u 325s Found explicit loop category alias: a for atom_site_aniso 325s Target id: _cell.reciprocal_vector_b 325s Found explicit loop category alias: c for cell 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 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 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 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 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 }'] 326s 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 }'] 326s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 326s def SymKey (s,ciffile): 326s if s=='.': 326s n = 1 326s 326s else: 326s n = int( s[0]) 326s 326s SymKey = n 326s 326s 326s return SymKey 326s 326s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 326s def Closest (v,w,ciffile): 326s d = numpy.subtract(v,w) 326s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 326s 326s Closest = list( [drel_runtime.drel_add(v,t),t]) 326s 326s 326s return Closest 326s 326s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 326s def Symop (n,t,ciffile): 326s d = drel_runtime.drel_add(t,5) 326s 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])) 326s 326s 326s return Symop 326s 326s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 326s def SymLat (s,ciffile): 326s if s[0]==' ': 326s v = StarList([5,5,5]) 326s 326s else: 326s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 326s 326s SymLat = numpy.subtract(v,5) 326s 326s 326s return SymLat 326s 326s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 326s def AtomType (s,ciffile): 326s m = len( s) 326s n = 1 326s 326s if m>1 and s[1] not in '0123456789': 326s n = 2 326s 326s 326s if m>2 and s[2] in '+-': 326s n = 3 326s 326s 326s if m>3 and s[3] in '+-': 326s n = 4 326s 326s 326s AtomType = s[0:n] 326s 326s 326s return AtomType 326s 326s Set sub_subject to space_group_symop 326s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 326s def SymEquiv (c,x,ciffile): 326s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 326s 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)) 326s 326s 326s return SymEquiv 326s 326s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 326s def SeitzFromJones (j,ciffile): 326s joneschrs = "123456xyz/,+- " 326s 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') 326s 326s axis = 0 326s 326s sign = 1 326s 326s inum = 0 326s 326s for i in range(0,numpy.subtract(len( j),1)+1,1): 326s c = j[i] 326s if c not in joneschrs: 326s print( 'illegal char in symmetry xyz') 326s 326s 326s if c==' ': 326s continue 326s 326s 326s if c==',': 326s axis = drel_runtime.aug_add(axis,1) 326s inum = 0 326s 326s sign = 1 326s 326s 326s elif c=='+': 326s sign = drel_runtime.drel_dot(+1,1) 326s 326s elif c=='-': 326s sign = drel_runtime.drel_dot(-1,1) 326s 326s elif c=='x': 326s s[axis,0] = sign 326s 326s elif c=='y': 326s s[axis,1] = sign 326s 326s elif c=='z': 326s s[axis,2] = sign 326s 326s else: 326s if inum==0: 326s m = int( c) 326s 326s if inum==1 and c!='/': 326s print( 'illegal num in symmetry xyz') 326s 326s 326s if inum==2: 326s n = int( c) 326s if n==5: 326s print( 'illegal translation in symmetry xyz') 326s 326s 326s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 326s 326s sign = 1 326s 326s 326s 326s inum = drel_runtime.aug_add(inum,1) 326s 326s 326s 326s 326s 326s SeitzFromJones = s 326s 326s 326s return SeitzFromJones 326s 326s demo_dic0.1.1 is a DDLm dictionary 326s Import mode All applied to following frames 326s [] 326s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 326s Expansion list:{} 326s Expansion cat/obj values: {} 326s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 326s Doing full dictionary initialisation 326s Target id: _diffrn_detector_monolithic_element.key 326s Target id: simple_data_axis 326s Set sub_subject to diffrn_scan 326s Set sub_subject to full_frame 326s Set sub_subject to diffrn_scan_simple 326s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 326s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_scan_array_data.scan_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range1 = range(len(ciffile[__pycitems[0]])) 326s for __pi1 in __loop_range1: 326s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 326s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 326s 326s frame_key = StarList([scan_id,one_frame_id]) 326s 326s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 326s 326s maxprec = 0 326s 326s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_array_structure_list.array_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range2 = range(len(ciffile[__pycitems[0]])) 326s for __pi2 in __loop_range2: 326s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 326s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 326s precedence = ciffile["_array_structure_list.precedence"][__pi2] 326s 326s maxprec = max( StarList([maxprec,precedence])) 326s 326s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range3 = range(len(ciffile[__pycitems[0]])) 326s for __pi3 in __loop_range3: 326s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 326s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 326s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 326s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 326s 326s 326s 326s 326s 326s 326s 326s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 326s __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')]}) 326s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 326s 326s 326s 326s 326s Target id: array_data 326s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 326s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range2 = range(len(ciffile[__pycitems[0]])) 326s for __pi2 in __loop_range2: 326s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 326s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 326s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 326s 326s 326s 326s 326s Target id: _diffrn_scan_simple.axis_id 326s Found explicit loop category alias: dss for diffrn_scan_simple 326s Target id: _simple_array_axis.vector_convention2 326s Found explicit loop category alias: saa for simple_array_axis 326s Target id: _array_structure_list_axis.id 326s Target id: scan_array_data 326s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 326s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range1 = range(len(ciffile[__pycitems[0]])) 326s for __pi1 in __loop_range1: 326s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 326s 326s 326s 326s Target id: simple_array_axis 326s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 326s seen_sets = list() 326s seen_axes = list() 326s coupled_sets = list() 326s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range1 = range(len(ciffile[__pycitems[0]])) 326s for __pi1 in __loop_range1: 326s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 326s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 326s 326s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 326s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 326s 326s else: 326s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 326s 326s 326s 326s coupled_axes = list() 326s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range2 = range(len(ciffile[__pycitems[0]])) 326s for __pi2 in __loop_range2: 326s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 326s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 326s 326s 326s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_axis.id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range2 = range(len(ciffile[__pycitems[0]])) 326s for __pi2 in __loop_range2: 326s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 326s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 326s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 326s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 326s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 326s 326s 326s 326s 326s Target id: _diffrn_scan_frame.key 326s Target id: _array_structure_list.id 326s Target id: _axis.vector[3] 326s Target id: _scan_array_data.array_data 326s Found explicit loop category alias: sad for scan_array_data 326s Set sub_subject to diffrn_scan 326s Set sub_subject to diffrn_scan_frame 326s Set sub_subject to full_frame 326s Set sub_subject to array_data 326s Target id: _diffrn_scan_simple_frames.id 326s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 326s Target id: _diffrn_scan.frame_id_start 326s Found explicit loop category alias: ds for diffrn_scan 326s Target id: _full_frame.frame_id 326s Target id: _diffrn_detector.number_of_elements 326s Found explicit loop category alias: dd for diffrn_detector 326s Target id: diffrn_scan_frame 326s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 326s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 326s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 326s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 326s 326s 326s 326s Target id: _axis.offset_convention2 326s Target id: _axis.vector[1] 326s Target id: _axis.vector 326s Target id: _axis.vector_convention2 326s Target id: _diffrn_data_frame.key 326s Found explicit loop category alias: ddf for diffrn_data_frame 326s Target id: _full_frame.id 326s Target id: _diffrn_scan.number_of_detectors 326s Target id: _axis.key 326s Target id: _axis.vector[2] 326s Target id: diffrn_scan_simple_frames 326s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 326s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 326s print('names in cat = %s' % repr(__pyallitems)) 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('names in cat -> %s' % repr(__pycitems)) 326s if len(__pycitems)==0: 326s __pydummy = ciffile['_scan_array_data.scan_id'] 326s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 326s print('After category creation, names in cat ->' + repr(__pycitems)) 326s 326s __loop_range1 = range(len(ciffile[__pycitems[0]])) 326s for __pi1 in __loop_range1: 326s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 326s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 326s __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)]]}) 326s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 326s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 326s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 326s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 326s __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))])]}) 326s 326s 326s 326s 326s Target id: _diffrn_scan_axis.key 326s Target id: _simple_array_axis.offset_convention2 326s Found explicit loop category alias: saa for simple_array_axis 326s Target id: _axis.offset 326s Target id: _diffrn_scan.number_of_scanned_axes 326s Found explicit loop category alias: ds for diffrn_scan 326s Target id: _diffrn_detector_element.key 326s Target id: _diffrn_data_frame.detector_element_key 326s Target id: _full_frame.scan_id 326s All recursive calls will set allow_defaults to False 326s Recursion watch: call stack: ['_diffrn_detector_monolithic.id'] 326s Aliases for _diffrn_detector_monolithic.id: [] 326s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 326s Recursion watch: call stack: ['_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 326s Aliases for _diffrn_detector.number_of_elements: [] 326s Executing function for _diffrn_detector.number_of_elements: 326s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 326s Function passed variables 'adscq210-sn457' 326s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow'} 326s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 326s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 326s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 326s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 326s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 326s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 326s Turning [1] into string 326s 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']} 326s Set _diffrn_detector.number_of_elements to derived value [1] 326s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s Source dataname set: {'gain_setting', 'make', 'layer_thickness', 'description', 'number_of_elements', 'number_of_axes', 'diffrn_id', 'id'} 326s Target dataname set: {'id'} 326s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 326s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 326s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 328s 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']}. 328s Fixing item order for ['_diffrn_detector_monolithic.id'] 328s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 328s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 328s CIF_CORE3.0.06 is a DDLm dictionary 328s Import mode All applied to following frames 328s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 328s TEMPL_ATTR1.4.08 is a DDLm dictionary 328s Import mode All applied to following frames 328s [] 328s Loopable cats:[] 328s Expansion list:{} 328s Expansion cat/obj values: {} 328s Keys for categories{} 328s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 328s COM_VAL1.4.05 is a DDLm dictionary 328s Import mode All applied to following frames 328s [] 328s Loopable cats:[] 328s Expansion list:{} 328s Expansion cat/obj values: {} 328s Keys for categories{} 328s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 328s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 328s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 328s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 328s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 328s Doing full dictionary initialisation 328s Target id: _atom_sites_cartn_transform.mat_32 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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: _diffrn_standard_refln.hkl 328s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 328s Target id: _model_site.type_symbol 328s Target id: model_site 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_type 328s Found category used as item tag: subscribing 328s Set sub_subject to atom_type 328s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 328s atomlist = list() 328s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 328s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 328s 328s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 328s 328s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 328s 328s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 328s 328s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 328s 328s 328s molelist = list() 328s dmin = ciffile['_geom.bond_distance_min'] 328s m = 0 328s n = 0 328s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 328s if m1!=0: 328s continue 328s 328s m = drel_runtime.aug_add(m,1) 328s 328s n = drel_runtime.aug_add(n,1) 328s 328s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 328s 328s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 328s 328s while True: 328s connect = "no" 328s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 328s if m2!=m: 328s continue 328s 328s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 328s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 328s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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_range2 = range(len(ciffile[__pycitems[0]])) 328s for ns in __loop_range2: 328s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 328s bxyz,tran = Closest( axyz,a2,ciffile) 328s 328s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 328s 328s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 328s 328s 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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 328s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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: _space_group_symop.seitz_matrix 328s Target id: _model_site.radius_contact 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: _refln.b_calc 328s Target id: _atom_site.site_symmetry_multiplicity 328s Found explicit loop category alias: a for atom_site 328s Target id: _cell.reciprocal_orthogonal_matrix 328s Target id: _refln.f_squared_meas_su 328s Target id: _geom_hbond.distance_dh 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: _cell.volume 328s Found explicit loop category alias: c for cell 328s Target id: _atom_site_aniso.matrix_b 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: _refln.b_meas 328s Target id: _display_colour.rgb 328s Found explicit loop category alias: c for display_colour 328s Target id: _cell.reciprocal_length_a 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: _refine_diff.density_rms 328s Target id: _cell.reciprocal_metric_tensor 328s Found explicit loop category alias: c for cell 328s Target id: _refln.phase_calc 328s Target id: _cell_measurement_refln.hkl 328s Found explicit loop category alias: c for cell_measurement_refln 328s Target id: _atom_sites_cartn_transform.mat_13 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: _cell.convert_uiso_to_uij 328s Found explicit loop category alias: c for cell 328s Target id: _refine_diff.density_min 328s Target id: _reflns.limit_max 328s Found explicit loop category alias: t for reflns 328s Target id: _refln.f_calc 328s Target id: _model_site.adp_eigen_system 328s Target id: _refln.f_squared_calc 328s Target id: _refln.f_meas_su 328s Target id: _atom_sites_cartn_transform.mat_21 328s Target id: _diffrn_refln.hkl 328s Found explicit loop category alias: a for diffrn_refln 328s Target id: _refln.a_calc 328s Target id: _cell.orthogonal_matrix 328s Found explicit loop category alias: c for cell 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: _refln.f_meas 328s Target id: _atom_site.type_symbol 328s Target id: _refine_ls.r_factor_all 328s Target id: _diffrn_orient_matrix.ubij 328s Found explicit loop category alias: o for diffrn_orient_matrix 328s Target id: _diffrn_reflns_transf_matrix.tij 328s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 328s Target id: _atom_type.number_in_cell 328s Found explicit loop category alias: t for atom_type 328s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 328s Found explicit loop category alias: t for atom_sites_fract_transform 328s Target id: _cell.convert_uij_to_betaij 328s Found explicit loop category alias: c for cell 328s Target id: _refine_diff.density_max 328s Target id: _space_group_symop.t 328s Target id: _atom_site.fract_xyz 328s Found explicit loop category alias: a for 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: _refln.form_factor_table 328s Found explicit loop category alias: r for refln 328s Target id: _exptl_crystal.density_diffrn 328s Target id: _atom_site_aniso.type_symbol 328s Target id: _atom_site.cartn_xyz 328s Found explicit loop category alias: a for atom_site 328s Target id: _atom_type_scat.dispersion_real 328s Found explicit loop category alias: q for atom_type_scat 328s Target id: _atom_sites_cartn_transform.mat_11 328s Target id: _atom_sites_cartn_transform.mat_12 328s Target id: _cell.metric_tensor 328s Found explicit loop category alias: c for cell 328s Target id: _diffrn_orient_refln.hkl 328s Found explicit loop category alias: a for diffrn_orient_refln 328s Target id: _space_group_symop.id 328s Target id: _atom_sites_cartn_transform.mat_31 328s Target id: _diffrn_reflns.limit_min 328s Found explicit loop category alias: t for diffrn_reflns 328s Target id: _cell.vector_b 328s Target id: geom_torsion 328s Syntax error at position 1410, line 101889 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: _space_group.crystal_system 328s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 328s Found explicit loop category alias: r for refln 328s Target id: geom_bond 328s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 328s dmin = ciffile['_geom.bond_distance_min'] 328s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 328s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 328s Found explicit loop category alias: c for cell 328s Target id: _atom_sites_cartn_transform.mat_23 328s Target id: _model_site.cartn_xyz 328s Found explicit loop category alias: m for model_site 328s Target id: _atom_type_scat.hi_ang_fox_coeffs 328s Found explicit loop category alias: t for atom_type_scat 328s Target id: _atom_type_scat.dispersion 328s Found explicit loop category alias: s for atom_type_scat 328s Target id: _reflns.limit_min 328s Found explicit loop category alias: t for reflns 328s Target id: _exptl_crystal.f_000 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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: _exptl_crystal.colour 328s Target id: _cell.reciprocal_length_b 328s Target id: _space_group_symop.r 328s Target id: _atom_sites_cartn_transform.matrix 328s Target id: _atom_sites_cartn_transform.mat_22 328s Target id: _atom_type_scat.dispersion_imag 328s Found explicit loop category alias: q for atom_type_scat 328s Target id: _cell.vector_c 328s Target id: _cell.reciprocal_angle_beta 328s Found explicit loop category alias: c for cell 328s Target id: _cell.atomic_mass 328s Target id: _atom_site_aniso.matrix_u 328s Found explicit loop category alias: a for atom_site_aniso 328s Target id: _cell.reciprocal_vector_b 328s Found explicit loop category alias: c for cell 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 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 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 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 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 }'] 329s 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 }'] 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 329s def SymLat (s,ciffile): 329s if s[0]==' ': 329s v = StarList([5,5,5]) 329s 329s else: 329s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 329s 329s SymLat = numpy.subtract(v,5) 329s 329s 329s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 329s def SeitzFromJones (j,ciffile): 329s joneschrs = "123456xyz/,+- " 329s 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') 329s 329s axis = 0 329s 329s sign = 1 329s 329s inum = 0 329s 329s for i in range(0,numpy.subtract(len( j),1)+1,1): 329s c = j[i] 329s if c not in joneschrs: 329s print( 'illegal char in symmetry xyz') 329s 329s 329s if c==' ': 329s continue 329s 329s 329s if c==',': 329s axis = drel_runtime.aug_add(axis,1) 329s inum = 0 329s 329s sign = 1 329s 329s 329s elif c=='+': 329s sign = drel_runtime.drel_dot(+1,1) 329s 329s elif c=='-': 329s sign = drel_runtime.drel_dot(-1,1) 329s 329s elif c=='x': 329s s[axis,0] = sign 329s 329s elif c=='y': 329s s[axis,1] = sign 329s 329s elif c=='z': 329s s[axis,2] = sign 329s 329s else: 329s if inum==0: 329s m = int( c) 329s 329s if inum==1 and c!='/': 329s print( 'illegal num in symmetry xyz') 329s 329s 329s if inum==2: 329s n = int( c) 329s if n==5: 329s print( 'illegal translation in symmetry xyz') 329s 329s 329s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 329s 329s sign = 1 329s 329s 329s 329s inum = drel_runtime.aug_add(inum,1) 329s 329s 329s 329s 329s 329s SeitzFromJones = s 329s 329s 329s return SeitzFromJones 329s 329s demo_dic0.1.1 is a DDLm dictionary 329s Import mode All applied to following frames 329s [] 329s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 329s Expansion list:{} 329s Expansion cat/obj values: {} 329s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 329s Doing full dictionary initialisation 329s Target id: _diffrn_detector_monolithic_element.key 329s Target id: simple_data_axis 329s Set sub_subject to diffrn_scan 329s Set sub_subject to full_frame 329s Set sub_subject to diffrn_scan_simple 329s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 329s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_scan_array_data.scan_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 329s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 329s 329s frame_key = StarList([scan_id,one_frame_id]) 329s 329s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 329s 329s maxprec = 0 329s 329s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_array_structure_list.array_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for __pi2 in __loop_range2: 329s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 329s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 329s precedence = ciffile["_array_structure_list.precedence"][__pi2] 329s 329s maxprec = max( StarList([maxprec,precedence])) 329s 329s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range3 = range(len(ciffile[__pycitems[0]])) 329s for __pi3 in __loop_range3: 329s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 329s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 329s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 329s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 329s 329s 329s 329s 329s 329s 329s 329s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 329s __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')]}) 329s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 329s 329s 329s 329s 329s Target id: array_data 329s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 329s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for __pi2 in __loop_range2: 329s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 329s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 329s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 329s 329s 329s 329s 329s Target id: _diffrn_scan_simple.axis_id 329s Found explicit loop category alias: dss for diffrn_scan_simple 329s Target id: _simple_array_axis.vector_convention2 329s Found explicit loop category alias: saa for simple_array_axis 329s Target id: _array_structure_list_axis.id 329s Target id: scan_array_data 329s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 329s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 329s 329s 329s 329s Target id: simple_array_axis 329s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 329s seen_sets = list() 329s seen_axes = list() 329s coupled_sets = list() 329s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 329s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 329s 329s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 329s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 329s 329s else: 329s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 329s 329s 329s 329s coupled_axes = list() 329s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for __pi2 in __loop_range2: 329s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 329s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 329s 329s 329s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_axis.id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range2 = range(len(ciffile[__pycitems[0]])) 329s for __pi2 in __loop_range2: 329s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 329s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 329s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 329s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 329s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 329s 329s 329s 329s 329s Target id: _diffrn_scan_frame.key 329s Target id: _array_structure_list.id 329s Target id: _axis.vector[3] 329s Target id: _scan_array_data.array_data 329s Found explicit loop category alias: sad for scan_array_data 329s Set sub_subject to diffrn_scan 329s Set sub_subject to diffrn_scan_frame 329s Set sub_subject to full_frame 329s Set sub_subject to array_data 329s Target id: _diffrn_scan_simple_frames.id 329s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 329s Target id: _diffrn_scan.frame_id_start 329s Found explicit loop category alias: ds for diffrn_scan 329s Target id: _full_frame.frame_id 329s Target id: _diffrn_detector.number_of_elements 329s Found explicit loop category alias: dd for diffrn_detector 329s Target id: diffrn_scan_frame 329s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 329s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 329s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 329s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 329s 329s 329s 329s Target id: _axis.offset_convention2 329s Target id: _axis.vector[1] 329s Target id: _axis.vector 329s Target id: _axis.vector_convention2 329s Target id: _diffrn_data_frame.key 329s Found explicit loop category alias: ddf for diffrn_data_frame 329s Target id: _full_frame.id 329s Target id: _diffrn_scan.number_of_detectors 329s Target id: _axis.key 329s Target id: _axis.vector[2] 329s Target id: diffrn_scan_simple_frames 329s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 329s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 329s print('names in cat = %s' % repr(__pyallitems)) 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('names in cat -> %s' % repr(__pycitems)) 329s if len(__pycitems)==0: 329s __pydummy = ciffile['_scan_array_data.scan_id'] 329s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 329s print('After category creation, names in cat ->' + repr(__pycitems)) 329s 329s __loop_range1 = range(len(ciffile[__pycitems[0]])) 329s for __pi1 in __loop_range1: 329s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 329s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 329s __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)]]}) 329s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 329s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 329s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 329s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 329s __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))])]}) 329s 329s 329s 329s 329s Target id: _diffrn_scan_axis.key 329s Target id: _simple_array_axis.offset_convention2 329s Found explicit loop category alias: saa for simple_array_axis 329s Target id: _axis.offset 329s Target id: _diffrn_scan.number_of_scanned_axes 329s Found explicit loop category alias: ds for diffrn_scan 329s Target id: _diffrn_detector_element.key 329s Target id: _diffrn_data_frame.detector_element_key 329s Target id: _full_frame.scan_id 329s All recursive calls will set allow_defaults to False 329s Recursion watch: call stack: ['_full_frame.id'] 329s Aliases for _full_frame.id: [] 329s **Now constructing category full_frame using DDLm attributes** 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.detector_element_key'] 329s Aliases for _diffrn_data_frame.detector_element_key: [] 329s Executing function for _diffrn_data_frame.detector_element_key: 329s _diffrn_data_frame.detector_element_id: is_value False provide_value True value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 329s _diffrn_data_frame.detector_id: is_value False provide_value True value ['ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457', 'ADSCQ210-SN457'] 329s Function passed variables 'element1' 'adscq210-sn457' 329s Function passed variables 'element1' 'adscq210-sn457' 329s Function passed variables 'element1' 'adscq210-sn457' 329s Function passed variables 'element1' 'adscq210-sn457' 329s Function passed variables 'element1' 'adscq210-sn457' 329s Adding _diffrn_data_frame.detector_element_key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id'] 329s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 329s _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']] 329s 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']} 329s 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']] 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key'] 329s Aliases for _diffrn_detector_monolithic_element.key: [] 329s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 329s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 329s Aliases for _diffrn_detector_monolithic.id: [] 329s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 329s Aliases for _diffrn_detector.number_of_elements: [] 329s Executing function for _diffrn_detector.number_of_elements: 329s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 329s Function passed variables 'adscq210-sn457' 329s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow'} 329s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 329s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 329s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 329s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 329s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 329s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 329s Turning [1] into string 329s 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']} 329s Set _diffrn_detector.number_of_elements to derived value [1] 329s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s Source dataname set: {'gain_setting', 'make', 'layer_thickness', 'description', 'number_of_elements', 'number_of_axes', 'diffrn_id', 'id'} 329s Target dataname set: {'id'} 329s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 329s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s 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']} 329s Fixing item order for ['_diffrn_detector_monolithic.id'] 329s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 329s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 329s Aliases for _diffrn_detector_element.key: [] 329s Executing function for _diffrn_detector_element.key: 329s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 329s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 329s Function passed variables 'element1' 'adscq210-sn457' 329s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 329s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s 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']} 329s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s Source dataname set: {'reference_center_fast', 'reference_center_slow', 'reference_center_units', 'detector_id', 'key', 'id'} 329s Target dataname set: {'detector_id', 'id', 'key'} 329s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 329s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 329s Source dataname set: {'id'} 329s Target dataname set: {'detector_id', 'id', 'key'} 329s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s 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']} 329s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s 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']} 329s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 329s 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']}. 329s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 329s **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']} 329s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 329s Recursion watch: call stack: ['_full_frame.id', '_diffrn_data_frame.key'] 329s Aliases for _diffrn_data_frame.key: [] 329s Executing function for _diffrn_data_frame.key: 329s _diffrn_data_frame.scan_id: is_value False provide_value True value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 329s _diffrn_data_frame.id: is_value False provide_value True value ['FRAME1', 'Frame2', 'Frame3', 'Frame4', 'Frame5'] 329s Function passed variables 'scan1' 'frame1' 329s Function passed variables 'scan1' 'frame2' 329s Function passed variables 'scan1' 'frame3' 329s Function passed variables 'scan1' 'frame4' 329s Function passed variables 'scan1' 'frame5' 329s Adding _diffrn_data_frame.key, found pre-existing names: ['_diffrn_data_frame.array_id', '_diffrn_data_frame.scan_id', '_diffrn_data_frame.id', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.detector_id', '_diffrn_data_frame.detector_element_key'] 329s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 329s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s 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']} 329s Set _diffrn_data_frame.key to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 329s Source dataname set: {'details', 'center_fast', 'array_section_id', 'scan_id', 'center_slow', 'detector_element_id', 'detector_id', 'binary_id', 'key', 'center_units', 'detector_element_key', 'array_id', 'id'} 329s Target dataname set: {'frame_id', 'scan_id', 'detector_element_id', 'binary_id', 'detector_element_key', 'array_id', 'id'} 329s Projecting through following datanames from diffrn_data_frame to full_frame{'scan_id', 'detector_element_id', 'binary_id', 'array_id'} 329s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 329s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 329s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 329s _diffrn_data_frame.key: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 329s Source dataname set: {'detector_id', 'id', 'key'} 329s Target dataname set: {'frame_id', 'scan_id', 'detector_element_id', 'binary_id', 'detector_element_key', 'array_id', 'id'} 329s Projecting through following datanames from diffrn_detector_monolithic_element to full_frameset() 329s Adding _full_frame.id, found pre-existing names: [] 329s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s 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']} 329s Adding _full_frame.detector_element_key, found pre-existing names: ['_full_frame.id'] 329s _full_frame.id: is_value False provide_value False value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 329s _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']] 329s 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']} 329s Adding _full_frame.scan_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id'] 329s _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']] 329s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 329s 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']} 329s Adding _full_frame.detector_element_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.scan_id'] 329s _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']] 329s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 330s 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']} 330s Adding _full_frame.binary_id, found pre-existing names: ['_full_frame.detector_element_key', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.scan_id'] 330s _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']] 330s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 330s 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.binary_id']} 330s Adding _full_frame.array_id, found pre-existing names: ['_full_frame.binary_id', '_full_frame.detector_element_key', '_full_frame.id', '_full_frame.detector_element_id', '_full_frame.scan_id'] 330s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 330s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 330s 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.binary_id', '_full_frame.array_id']} 330s Fixing item order for ['_full_frame.id'] 330s **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.binary_id': ['1', '2', '3', '4', '5'], '_full_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 330s Set _full_frame.id to derived value [['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 330s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 330s Frames from monolithic detector:[['scan1', 'frame1'], ['scan1', 'frame2'], ['scan1', 'frame3'], ['scan1', 'frame4'], ['scan1', 'frame5']] 331s CIF_CORE3.0.06 is a DDLm dictionary 331s Import mode All applied to following frames 331s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 331s TEMPL_ATTR1.4.08 is a DDLm dictionary 331s Import mode All applied to following frames 331s [] 331s Loopable cats:[] 331s Expansion list:{} 331s Expansion cat/obj values: {} 331s Keys for categories{} 331s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 331s COM_VAL1.4.05 is a DDLm dictionary 331s Import mode All applied to following frames 331s [] 331s Loopable cats:[] 331s Expansion list:{} 331s Expansion cat/obj values: {} 331s Keys for categories{} 331s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 331s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 331s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 331s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 331s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 331s Doing full dictionary initialisation 331s Target id: _atom_sites_cartn_transform.mat_32 331s Target id: atom_type 331s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 331s typelist = list() 331s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_atom_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range1 = range(len(ciffile[__pycitems[0]])) 331s for __pi1 in __loop_range1: 331s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 331s if type not in typelist: 331s typelist = drel_runtime.aug_append(typelist,type) 331s 331s 331s 331s for type in copy(typelist): 331s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 331s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 331s 331s 331s 331s Target id: _diffrn_standard_refln.hkl 331s Found explicit loop category alias: d for diffrn_standard_refln 331s Target id: _geom_hbond.distance_da 331s Found explicit loop category alias: g for geom_hbond 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _refine_ls.f_calc_precision 331s Target id: _model_site.type_symbol 331s Target id: model_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_type 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_type 331s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 331s atomlist = list() 331s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_atom_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range1 = range(len(ciffile[__pycitems[0]])) 331s for __pi1 in __loop_range1: 331s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 331s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 331s 331s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 331s 331s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 331s 331s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 331s 331s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 331s 331s 331s molelist = list() 331s dmin = ciffile['_geom.bond_distance_min'] 331s m = 0 331s n = 0 331s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 331s if m1!=0: 331s continue 331s 331s m = drel_runtime.aug_add(m,1) 331s 331s n = drel_runtime.aug_add(n,1) 331s 331s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 331s 331s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 331s 331s while True: 331s connect = "no" 331s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 331s if m2!=m: 331s continue 331s 331s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 331s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 331s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_space_group_symop.id'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range2 = range(len(ciffile[__pycitems[0]])) 331s for ns in __loop_range2: 331s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 331s bxyz,tran = Closest( axyz,a2,ciffile) 331s 331s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 331s 331s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 331s 331s if d>dmin and d %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range1 = range(len(ciffile[__pycitems[0]])) 331s for i in __loop_range1: 331s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range2 = range(len(ciffile[__pycitems[0]])) 331s for j in __loop_range2: 331s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 331s continue 331s 331s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 331s 331s d1 = numpy.linalg.norm( v1) 331s 331s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 331s continue 331s 331s 331s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 331s 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range3 = range(len(ciffile[__pycitems[0]])) 331s __loop_range3 = [a for a in __loop_range3 if a > j] 331s for k in __loop_range3: 331s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 331s continue 331s 331s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 331s 331s d2 = numpy.linalg.norm( v2) 331s 331s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 331s continue 331s 331s 331s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 331s 331s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 331s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 331s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 331s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 331s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 331s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 331s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 331s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 331s 331s 331s 331s 331s 331s 331s 331s 331s Target id: _space_group_symop.seitz_matrix 331s Target id: _model_site.radius_contact 331s Found explicit loop category alias: m for model_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_type 331s Target id: _refln.b_calc 331s Target id: _atom_site.site_symmetry_multiplicity 331s Found explicit loop category alias: a for atom_site 331s Target id: _cell.reciprocal_orthogonal_matrix 331s Target id: _refln.f_squared_meas_su 331s Target id: _geom_hbond.distance_dh 331s Found explicit loop category alias: g for geom_hbond 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _cell.volume 331s Found explicit loop category alias: c for cell 331s Target id: _atom_site_aniso.matrix_b 331s Found explicit loop category alias: a for atom_site_aniso 331s Target id: _refln.b_meas 331s Target id: _display_colour.rgb 331s Found explicit loop category alias: c for display_colour 331s Target id: _cell.reciprocal_length_a 331s Target id: _model_site.fract_xyz 331s Found explicit loop category alias: m for model_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _refine_diff.density_rms 331s Target id: _cell.reciprocal_metric_tensor 331s Found explicit loop category alias: c for cell 331s Target id: _refln.phase_calc 331s Target id: _cell_measurement_refln.hkl 331s Found explicit loop category alias: c for cell_measurement_refln 331s Target id: _atom_sites_cartn_transform.mat_13 331s Target id: _model_site.radius_bond 331s Found explicit loop category alias: m for model_site 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_type 331s Target id: _cell.convert_uiso_to_uij 331s Found explicit loop category alias: c for cell 331s Target id: _refine_diff.density_min 331s Target id: _reflns.limit_max 331s Found explicit loop category alias: t for reflns 331s Target id: _refln.f_calc 331s Target id: _model_site.adp_eigen_system 331s Target id: _refln.f_squared_calc 331s Target id: _refln.f_meas_su 331s Target id: _atom_sites_cartn_transform.mat_21 331s Target id: _diffrn_refln.hkl 331s Found explicit loop category alias: a for diffrn_refln 331s Target id: _refln.a_calc 331s Target id: _cell.orthogonal_matrix 331s Found explicit loop category alias: c for cell 331s Target id: _geom_bond.distance 331s Found explicit loop category alias: b for geom_bond 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _refln.f_meas 331s Target id: _atom_site.type_symbol 331s Target id: _refine_ls.r_factor_all 331s Target id: _diffrn_orient_matrix.ubij 331s Found explicit loop category alias: o for diffrn_orient_matrix 331s Target id: _diffrn_reflns_transf_matrix.tij 331s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 331s Target id: _atom_type.number_in_cell 331s Found explicit loop category alias: t for atom_type 331s Target id: _refln.f_squared_meas 331s Target id: _geom_contact.distance 331s Found explicit loop category alias: c for geom_contact 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _atom_type.key 331s Target id: _refln.f_complex 331s Found explicit loop category alias: r for refln 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_type_scat 331s Target id: _atom_sites_fract_transform.vector 331s Found explicit loop category alias: t for atom_sites_fract_transform 331s Target id: _cell.convert_uij_to_betaij 331s Found explicit loop category alias: c for cell 331s Target id: _refine_diff.density_max 331s Target id: _space_group_symop.t 331s Target id: _atom_site.fract_xyz 331s Found explicit loop category alias: a for atom_site 331s Target id: _atom_sites_fract_transform.matrix 331s Found explicit loop category alias: a for atom_sites_fract_transform 331s Target id: _refln.form_factor_table 331s Found explicit loop category alias: r for refln 331s Target id: _exptl_crystal.density_diffrn 331s Target id: _atom_site_aniso.type_symbol 331s Target id: _atom_site.cartn_xyz 331s Found explicit loop category alias: a for atom_site 331s Target id: _atom_type_scat.dispersion_real 331s Found explicit loop category alias: q for atom_type_scat 331s Target id: _atom_sites_cartn_transform.mat_11 331s Target id: _atom_sites_cartn_transform.mat_12 331s Target id: _cell.metric_tensor 331s Found explicit loop category alias: c for cell 331s Target id: _diffrn_orient_refln.hkl 331s Found explicit loop category alias: a for diffrn_orient_refln 331s Target id: _space_group_symop.id 331s Target id: _atom_sites_cartn_transform.mat_31 331s Target id: _diffrn_reflns.limit_min 331s Found explicit loop category alias: t for diffrn_reflns 331s Target id: _cell.vector_b 331s Target id: geom_torsion 331s Syntax error at position 1410, line 108610 token =, value = 331s Surrounding text: .atom_site_label_1 = m1.label 331s .atom_site_label_2 *= m2.label 331s .atom_site_label_3 = m3.label 331s 331s Syntax error in method for geom_torsion; leaving as is 331s ("", 'SyntaxError()') 331s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 331s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 331s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 331s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 331s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 331s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 331s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 331s tok = call_errorfunc(self.errorfunc, errtoken, self) 331s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 331s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 331s r = errorfunc(token) 331s ^^^^^^^^^^^^^^^^ 331s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 331s raise SyntaxError 331s None 331s Target id: _space_group.crystal_system 331s Target id: _atom_type.radius_contact 331s Target id: _geom_hbond.angle_dha 331s Found explicit loop category alias: a for geom_hbond 331s Found category used as item tag: subscribing 331s Set sub_subject to atom_site 331s Target id: _refln.sin_theta_over_lambda 331s Found explicit loop category alias: r for refln 331s Target id: geom_bond 331s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 331s dmin = ciffile['_geom.bond_distance_min'] 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range1 = range(len(ciffile[__pycitems[0]])) 331s for i in __loop_range1: 331s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range2 = range(len(ciffile[__pycitems[0]])) 331s for j in __loop_range2: 331s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 331s continue 331s 331s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 331s 331s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 331s continue 331s 331s 331s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 331s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 331s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 331s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 331s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 331s 331s 331s 331s 331s 331s 331s Target id: _cell.reciprocal_angle_alpha 331s Found explicit loop category alias: c for cell 331s Target id: _atom_sites_cartn_transform.mat_23 331s Target id: _model_site.cartn_xyz 331s Found explicit loop category alias: m for model_site 331s Target id: _atom_type_scat.hi_ang_fox_coeffs 331s Found explicit loop category alias: t for atom_type_scat 331s Target id: _atom_type_scat.dispersion 331s Found explicit loop category alias: s for atom_type_scat 331s Target id: _reflns.limit_min 331s Found explicit loop category alias: t for reflns 331s Target id: _exptl_crystal.f_000 331s Target id: geom_contact 331s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range1 = range(len(ciffile[__pycitems[0]])) 331s for __pi1 in __loop_range1: 331s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 331s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 331s 331s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_model_site.label'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range2 = range(len(ciffile[__pycitems[0]])) 331s for __pi2 in __loop_range2: 331s if ciffile["_model_site.symop"][__pi2]!='1_555': 331s continue 331s 331s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 331s 331s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 331s 331s label = ciffile["_model_site.label"][__pi2] 331s 331s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 331s print('names in cat = %s' % repr(__pyallitems)) 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('names in cat -> %s' % repr(__pycitems)) 331s if len(__pycitems)==0: 331s __pydummy = ciffile['_space_group_symop.id'] 331s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 331s print('After category creation, names in cat ->' + repr(__pycitems)) 331s 331s __loop_range3 = range(len(ciffile[__pycitems[0]])) 331s for ns in __loop_range3: 331s 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]) 331s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 331s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 331s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 331s tran = list( StarList([i,j,k])) 331s bxyz = drel_runtime.drel_add(axyz,tran) 331s 331s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 331s 331s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 331s 331s if dradc: 331s continue 331s 331s 331s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 331s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 331s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 331s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 331s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 331s 331s 331s 331s 331s 331s 331s 331s 331s 331s 331s 331s 331s Target id: _exptl_crystal.colour 331s Target id: _cell.reciprocal_length_b 331s Target id: _space_group_symop.r 331s Target id: _atom_sites_cartn_transform.matrix 331s Target id: _atom_sites_cartn_transform.mat_22 331s Target id: _atom_type_scat.dispersion_imag 331s Found explicit loop category alias: q for atom_type_scat 331s Target id: _cell.vector_c 331s Target id: _cell.reciprocal_angle_beta 331s Found explicit loop category alias: c for cell 331s Target id: _cell.atomic_mass 331s Target id: _atom_site_aniso.matrix_u 331s Found explicit loop category alias: a for atom_site_aniso 331s Target id: _cell.reciprocal_vector_b 331s Found explicit loop category alias: c for cell 331s 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 }"] 331s 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 }'] 331s 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 }"] 331s 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 }"] 331s 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 }"] 331s 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 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 WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 333s def SymKey (s,ciffile): 333s if s=='.': 333s n = 1 333s 333s else: 333s n = int( s[0]) 333s 333s SymKey = n 333s 333s 333s return SymKey 333s 333s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 333s def Closest (v,w,ciffile): 333s d = numpy.subtract(v,w) 333s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 333s 333s Closest = list( [drel_runtime.drel_add(v,t),t]) 333s 333s 333s return Closest 333s 333s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 333s def Symop (n,t,ciffile): 333s d = drel_runtime.drel_add(t,5) 333s 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])) 333s 333s 333s return Symop 333s 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 'AtomType' (this is OK for category methods) 333s def AtomType (s,ciffile): 333s m = len( s) 333s n = 1 333s 333s if m>1 and s[1] not in '0123456789': 333s n = 2 333s 333s 333s if m>2 and s[2] in '+-': 333s n = 3 333s 333s 333s if m>3 and s[3] in '+-': 333s n = 4 333s 333s 333s AtomType = s[0:n] 333s 333s 333s return AtomType 333s 333s Set sub_subject to space_group_symop 333s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 333s def SymEquiv (c,x,ciffile): 333s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 333s 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)) 333s 333s 333s return SymEquiv 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 333s 333s CIF_CORE3.0.06 is a DDLm dictionary 333s Import mode All applied to following frames 334s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 334s TEMPL_ATTR1.4.08 is a DDLm dictionary 334s Import mode All applied to following frames 334s [] 334s Loopable cats:[] 334s Expansion list:{} 334s Expansion cat/obj values: {} 334s Keys for categories{} 334s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 334s COM_VAL1.4.05 is a DDLm dictionary 334s Import mode All applied to following frames 334s [] 334s Loopable cats:[] 334s Expansion list:{} 334s Expansion cat/obj values: {} 334s Keys for categories{} 334s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 334s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 334s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 334s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 334s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 334s Doing full dictionary initialisation 334s Target id: _atom_sites_cartn_transform.mat_32 334s Target id: atom_type 334s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 334s typelist = list() 334s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_atom_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 334s if type not in typelist: 334s typelist = drel_runtime.aug_append(typelist,type) 334s 334s 334s 334s for type in copy(typelist): 334s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 334s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 334s 334s 334s 334s Target id: _diffrn_standard_refln.hkl 334s Found explicit loop category alias: d for diffrn_standard_refln 334s Target id: _geom_hbond.distance_da 334s Found explicit loop category alias: g for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _refine_ls.f_calc_precision 334s Target id: _model_site.type_symbol 334s Target id: model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 334s atomlist = list() 334s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_atom_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 334s 334s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 334s 334s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 334s 334s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 334s 334s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 334s 334s 334s molelist = list() 334s dmin = ciffile['_geom.bond_distance_min'] 334s m = 0 334s n = 0 334s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 334s if m1!=0: 334s continue 334s 334s m = drel_runtime.aug_add(m,1) 334s 334s n = drel_runtime.aug_add(n,1) 334s 334s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 334s 334s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 334s 334s while True: 334s connect = "no" 334s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 334s if m2!=m: 334s continue 334s 334s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 334s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_space_group_symop.id'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for ns in __loop_range2: 334s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 334s bxyz,tran = Closest( axyz,a2,ciffile) 334s 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 334s 334s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 334s 334s if d>dmin and d %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for i in __loop_range1: 334s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for j in __loop_range2: 334s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 334s continue 334s 334s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 334s 334s d1 = numpy.linalg.norm( v1) 334s 334s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 334s continue 334s 334s 334s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 334s 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range3 = range(len(ciffile[__pycitems[0]])) 334s __loop_range3 = [a for a in __loop_range3 if a > j] 334s for k in __loop_range3: 334s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 334s continue 334s 334s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 334s 334s d2 = numpy.linalg.norm( v2) 334s 334s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 334s continue 334s 334s 334s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 334s 334s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 334s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 334s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 334s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 334s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 334s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 334s 334s 334s 334s 334s 334s 334s 334s 334s Target id: _space_group_symop.seitz_matrix 334s Target id: _model_site.radius_contact 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Target id: _refln.b_calc 334s Target id: _atom_site.site_symmetry_multiplicity 334s Found explicit loop category alias: a for atom_site 334s Target id: _cell.reciprocal_orthogonal_matrix 334s Target id: _refln.f_squared_meas_su 334s Target id: _geom_hbond.distance_dh 334s Found explicit loop category alias: g for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _cell.volume 334s Found explicit loop category alias: c for cell 334s Target id: _atom_site_aniso.matrix_b 334s Found explicit loop category alias: a for atom_site_aniso 334s Target id: _refln.b_meas 334s Target id: _display_colour.rgb 334s Found explicit loop category alias: c for display_colour 334s Target id: _cell.reciprocal_length_a 334s Target id: _model_site.fract_xyz 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _refine_diff.density_rms 334s Target id: _cell.reciprocal_metric_tensor 334s Found explicit loop category alias: c for cell 334s Target id: _refln.phase_calc 334s Target id: _cell_measurement_refln.hkl 334s Found explicit loop category alias: c for cell_measurement_refln 334s Target id: _atom_sites_cartn_transform.mat_13 334s Target id: _model_site.radius_bond 334s Found explicit loop category alias: m for model_site 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type 334s Target id: _cell.convert_uiso_to_uij 334s Found explicit loop category alias: c for cell 334s Target id: _refine_diff.density_min 334s Target id: _reflns.limit_max 334s Found explicit loop category alias: t for reflns 334s Target id: _refln.f_calc 334s Target id: _model_site.adp_eigen_system 334s Target id: _refln.f_squared_calc 334s Target id: _refln.f_meas_su 334s Target id: _atom_sites_cartn_transform.mat_21 334s Target id: _diffrn_refln.hkl 334s Found explicit loop category alias: a for diffrn_refln 334s Target id: _refln.a_calc 334s Target id: _cell.orthogonal_matrix 334s Found explicit loop category alias: c for cell 334s Target id: _geom_bond.distance 334s Found explicit loop category alias: b for geom_bond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _refln.f_meas 334s Target id: _atom_site.type_symbol 334s Target id: _refine_ls.r_factor_all 334s Target id: _diffrn_orient_matrix.ubij 334s Found explicit loop category alias: o for diffrn_orient_matrix 334s Target id: _diffrn_reflns_transf_matrix.tij 334s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 334s Target id: _atom_type.number_in_cell 334s Found explicit loop category alias: t for atom_type 334s Target id: _refln.f_squared_meas 334s Target id: _geom_contact.distance 334s Found explicit loop category alias: c for geom_contact 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _atom_type.key 334s Target id: _refln.f_complex 334s Found explicit loop category alias: r for refln 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_type_scat 334s Target id: _atom_sites_fract_transform.vector 334s Found explicit loop category alias: t for atom_sites_fract_transform 334s Target id: _cell.convert_uij_to_betaij 334s Found explicit loop category alias: c for cell 334s Target id: _refine_diff.density_max 334s Target id: _space_group_symop.t 334s Target id: _atom_site.fract_xyz 334s Found explicit loop category alias: a for atom_site 334s Target id: _atom_sites_fract_transform.matrix 334s Found explicit loop category alias: a for atom_sites_fract_transform 334s Target id: _refln.form_factor_table 334s Found explicit loop category alias: r for refln 334s Target id: _exptl_crystal.density_diffrn 334s Target id: _atom_site_aniso.type_symbol 334s Target id: _atom_site.cartn_xyz 334s Found explicit loop category alias: a for atom_site 334s Target id: _atom_type_scat.dispersion_real 334s Found explicit loop category alias: q for atom_type_scat 334s Target id: _atom_sites_cartn_transform.mat_11 334s Target id: _atom_sites_cartn_transform.mat_12 334s Target id: _cell.metric_tensor 334s Found explicit loop category alias: c for cell 334s Target id: _diffrn_orient_refln.hkl 334s Found explicit loop category alias: a for diffrn_orient_refln 334s Target id: _space_group_symop.id 334s Target id: _atom_sites_cartn_transform.mat_31 334s Target id: _diffrn_reflns.limit_min 334s Found explicit loop category alias: t for diffrn_reflns 334s Target id: _cell.vector_b 334s Target id: geom_torsion 334s Syntax error at position 1410, line 114664 token =, value = 334s Surrounding text: .atom_site_label_1 = m1.label 334s .atom_site_label_2 *= m2.label 334s .atom_site_label_3 = m3.label 334s 334s Syntax error in method for geom_torsion; leaving as is 334s ("", 'SyntaxError()') 334s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 334s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 334s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 334s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 334s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 334s tok = call_errorfunc(self.errorfunc, errtoken, self) 334s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 334s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 334s r = errorfunc(token) 334s ^^^^^^^^^^^^^^^^ 334s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 334s raise SyntaxError 334s None 334s Target id: _space_group.crystal_system 334s Target id: _atom_type.radius_contact 334s Target id: _geom_hbond.angle_dha 334s Found explicit loop category alias: a for geom_hbond 334s Found category used as item tag: subscribing 334s Set sub_subject to atom_site 334s Target id: _refln.sin_theta_over_lambda 334s Found explicit loop category alias: r for refln 334s Target id: geom_bond 334s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 334s dmin = ciffile['_geom.bond_distance_min'] 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for i in __loop_range1: 334s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for j in __loop_range2: 334s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 334s continue 334s 334s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 334s 334s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 334s continue 334s 334s 334s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 334s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 334s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 334s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 334s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 334s 334s 334s 334s 334s 334s 334s Target id: _cell.reciprocal_angle_alpha 334s Found explicit loop category alias: c for cell 334s Target id: _atom_sites_cartn_transform.mat_23 334s Target id: _model_site.cartn_xyz 334s Found explicit loop category alias: m for model_site 334s Target id: _atom_type_scat.hi_ang_fox_coeffs 334s Found explicit loop category alias: t for atom_type_scat 334s Target id: _atom_type_scat.dispersion 334s Found explicit loop category alias: s for atom_type_scat 334s Target id: _reflns.limit_min 334s Found explicit loop category alias: t for reflns 334s Target id: _exptl_crystal.f_000 334s Target id: geom_contact 334s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range1 = range(len(ciffile[__pycitems[0]])) 334s for __pi1 in __loop_range1: 334s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 334s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 334s 334s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_model_site.label'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range2 = range(len(ciffile[__pycitems[0]])) 334s for __pi2 in __loop_range2: 334s if ciffile["_model_site.symop"][__pi2]!='1_555': 334s continue 334s 334s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 334s 334s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 334s 334s label = ciffile["_model_site.label"][__pi2] 334s 334s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 334s print('names in cat = %s' % repr(__pyallitems)) 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('names in cat -> %s' % repr(__pycitems)) 334s if len(__pycitems)==0: 334s __pydummy = ciffile['_space_group_symop.id'] 334s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 334s print('After category creation, names in cat ->' + repr(__pycitems)) 334s 334s __loop_range3 = range(len(ciffile[__pycitems[0]])) 334s for ns in __loop_range3: 334s 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]) 334s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 334s tran = list( StarList([i,j,k])) 334s bxyz = drel_runtime.drel_add(axyz,tran) 334s 334s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 334s 334s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 334s 334s if dradc: 334s continue 334s 334s 334s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 334s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 334s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 334s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 334s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s 334s Target id: _exptl_crystal.colour 334s Target id: _cell.reciprocal_length_b 334s Target id: _space_group_symop.r 334s Target id: _atom_sites_cartn_transform.matrix 334s Target id: _atom_sites_cartn_transform.mat_22 334s Target id: _atom_type_scat.dispersion_imag 334s Found explicit loop category alias: q for atom_type_scat 334s Target id: _cell.vector_c 334s Target id: _cell.reciprocal_angle_beta 334s Found explicit loop category alias: c for cell 334s Target id: _cell.atomic_mass 334s Target id: _atom_site_aniso.matrix_u 334s Found explicit loop category alias: a for atom_site_aniso 334s Target id: _cell.reciprocal_vector_b 334s Found explicit loop category alias: c for cell 334s 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 }"] 334s 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 }'] 334s 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 }"] 334s 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 }"] 334s 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 }"] 334s 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 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 WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 336s def SymKey (s,ciffile): 336s if s=='.': 336s n = 1 336s 336s else: 336s n = int( s[0]) 336s 336s SymKey = n 336s 336s 336s return SymKey 336s 336s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 336s def Closest (v,w,ciffile): 336s d = numpy.subtract(v,w) 336s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 336s 336s Closest = list( [drel_runtime.drel_add(v,t),t]) 336s 336s 336s return Closest 336s 336s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 336s def Symop (n,t,ciffile): 336s d = drel_runtime.drel_add(t,5) 336s 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])) 336s 336s 336s return Symop 336s 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 'AtomType' (this is OK for category methods) 336s def AtomType (s,ciffile): 336s m = len( s) 336s n = 1 336s 336s if m>1 and s[1] not in '0123456789': 336s n = 2 336s 336s 336s if m>2 and s[2] in '+-': 336s n = 3 336s 336s 336s if m>3 and s[3] in '+-': 336s n = 4 336s 336s 336s AtomType = s[0:n] 336s 336s 336s return AtomType 336s 336s Set sub_subject to space_group_symop 336s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 336s def SymEquiv (c,x,ciffile): 336s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 336s 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)) 336s 336s 336s return SymEquiv 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 336s 336s CIF_CORE3.0.06 is a DDLm dictionary 336s Import mode All applied to following frames 336s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 336s TEMPL_ATTR1.4.08 is a DDLm dictionary 336s Import mode All applied to following frames 336s [] 336s Loopable cats:[] 336s Expansion list:{} 336s Expansion cat/obj values: {} 336s Keys for categories{} 336s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 336s COM_VAL1.4.05 is a DDLm dictionary 336s Import mode All applied to following frames 336s [] 336s Loopable cats:[] 336s Expansion list:{} 336s Expansion cat/obj values: {} 336s Keys for categories{} 336s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 336s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 336s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 336s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 336s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 336s Doing full dictionary initialisation 336s Target id: _atom_sites_cartn_transform.mat_32 336s Target id: atom_type 336s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 336s typelist = list() 336s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_atom_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for __pi1 in __loop_range1: 336s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 336s if type not in typelist: 336s typelist = drel_runtime.aug_append(typelist,type) 336s 336s 336s 336s for type in copy(typelist): 336s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 336s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 336s 336s 336s 336s Target id: _diffrn_standard_refln.hkl 336s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 336s Target id: _model_site.type_symbol 336s Target id: model_site 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s Found category used as item tag: subscribing 336s Set sub_subject to atom_type 336s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 336s atomlist = list() 336s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_atom_site.label'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range1 = range(len(ciffile[__pycitems[0]])) 336s for __pi1 in __loop_range1: 336s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 336s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 336s 336s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 336s 336s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 336s 336s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 336s 336s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 336s 336s 336s molelist = list() 336s dmin = ciffile['_geom.bond_distance_min'] 336s m = 0 336s n = 0 336s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 336s if m1!=0: 336s continue 336s 336s m = drel_runtime.aug_add(m,1) 336s 336s n = drel_runtime.aug_add(n,1) 336s 336s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 336s 336s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 336s 336s while True: 336s connect = "no" 336s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 336s if m2!=m: 336s continue 336s 336s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 336s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 336s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 336s print('names in cat = %s' % repr(__pyallitems)) 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('names in cat -> %s' % repr(__pycitems)) 336s if len(__pycitems)==0: 336s __pydummy = ciffile['_space_group_symop.id'] 336s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 336s print('After category creation, names in cat ->' + repr(__pycitems)) 336s 336s __loop_range2 = range(len(ciffile[__pycitems[0]])) 336s for ns in __loop_range2: 336s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 336s bxyz,tran = Closest( axyz,a2,ciffile) 336s 336s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 336s 336s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 336s 336s if d>dmin and d %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for i in __loop_range1: 337s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for j in __loop_range2: 337s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 337s continue 337s 337s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 337s 337s d1 = numpy.linalg.norm( v1) 337s 337s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 337s continue 337s 337s 337s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 337s 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range3 = range(len(ciffile[__pycitems[0]])) 337s __loop_range3 = [a for a in __loop_range3 if a > j] 337s for k in __loop_range3: 337s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 337s continue 337s 337s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 337s 337s d2 = numpy.linalg.norm( v2) 337s 337s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 337s continue 337s 337s 337s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 337s 337s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 337s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 337s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 337s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 337s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 337s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 337s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 337s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 337s 337s 337s 337s 337s 337s 337s 337s 337s Target id: _space_group_symop.seitz_matrix 337s Target id: _model_site.radius_contact 337s Found explicit loop category alias: m for model_site 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_type 337s Target id: _refln.b_calc 337s Target id: _atom_site.site_symmetry_multiplicity 337s Found explicit loop category alias: a for atom_site 337s Target id: _cell.reciprocal_orthogonal_matrix 337s Target id: _refln.f_squared_meas_su 337s Target id: _geom_hbond.distance_dh 337s Found explicit loop category alias: g for geom_hbond 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Target id: _cell.volume 337s Found explicit loop category alias: c for cell 337s Target id: _atom_site_aniso.matrix_b 337s Found explicit loop category alias: a for atom_site_aniso 337s Target id: _refln.b_meas 337s Target id: _display_colour.rgb 337s Found explicit loop category alias: c for display_colour 337s Target id: _cell.reciprocal_length_a 337s Target id: _model_site.fract_xyz 337s Found explicit loop category alias: m for model_site 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Target id: _refine_diff.density_rms 337s Target id: _cell.reciprocal_metric_tensor 337s Found explicit loop category alias: c for cell 337s Target id: _refln.phase_calc 337s Target id: _cell_measurement_refln.hkl 337s Found explicit loop category alias: c for cell_measurement_refln 337s Target id: _atom_sites_cartn_transform.mat_13 337s Target id: _model_site.radius_bond 337s Found explicit loop category alias: m for model_site 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_type 337s Target id: _cell.convert_uiso_to_uij 337s Found explicit loop category alias: c for cell 337s Target id: _refine_diff.density_min 337s Target id: _reflns.limit_max 337s Found explicit loop category alias: t for reflns 337s Target id: _refln.f_calc 337s Target id: _model_site.adp_eigen_system 337s Target id: _refln.f_squared_calc 337s Target id: _refln.f_meas_su 337s Target id: _atom_sites_cartn_transform.mat_21 337s Target id: _diffrn_refln.hkl 337s Found explicit loop category alias: a for diffrn_refln 337s Target id: _refln.a_calc 337s Target id: _cell.orthogonal_matrix 337s Found explicit loop category alias: c for cell 337s Target id: _geom_bond.distance 337s Found explicit loop category alias: b for geom_bond 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Target id: _refln.f_meas 337s Target id: _atom_site.type_symbol 337s Target id: _refine_ls.r_factor_all 337s Target id: _diffrn_orient_matrix.ubij 337s Found explicit loop category alias: o for diffrn_orient_matrix 337s Target id: _diffrn_reflns_transf_matrix.tij 337s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 337s Target id: _atom_type.number_in_cell 337s Found explicit loop category alias: t for atom_type 337s Target id: _refln.f_squared_meas 337s Target id: _geom_contact.distance 337s Found explicit loop category alias: c for geom_contact 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Target id: _atom_type.key 337s Target id: _refln.f_complex 337s Found explicit loop category alias: r for refln 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_type_scat 337s Target id: _atom_sites_fract_transform.vector 337s Found explicit loop category alias: t for atom_sites_fract_transform 337s Target id: _cell.convert_uij_to_betaij 337s Found explicit loop category alias: c for cell 337s Target id: _refine_diff.density_max 337s Target id: _space_group_symop.t 337s Target id: _atom_site.fract_xyz 337s Found explicit loop category alias: a for atom_site 337s Target id: _atom_sites_fract_transform.matrix 337s Found explicit loop category alias: a for atom_sites_fract_transform 337s Target id: _refln.form_factor_table 337s Found explicit loop category alias: r for refln 337s Target id: _exptl_crystal.density_diffrn 337s Target id: _atom_site_aniso.type_symbol 337s Target id: _atom_site.cartn_xyz 337s Found explicit loop category alias: a for atom_site 337s Target id: _atom_type_scat.dispersion_real 337s Found explicit loop category alias: q for atom_type_scat 337s Target id: _atom_sites_cartn_transform.mat_11 337s Target id: _atom_sites_cartn_transform.mat_12 337s Target id: _cell.metric_tensor 337s Found explicit loop category alias: c for cell 337s Target id: _diffrn_orient_refln.hkl 337s Found explicit loop category alias: a for diffrn_orient_refln 337s Target id: _space_group_symop.id 337s Target id: _atom_sites_cartn_transform.mat_31 337s Target id: _diffrn_reflns.limit_min 337s Found explicit loop category alias: t for diffrn_reflns 337s Target id: _cell.vector_b 337s Target id: geom_torsion 337s Syntax error at position 1410, line 120718 token =, value = 337s Surrounding text: .atom_site_label_1 = m1.label 337s .atom_site_label_2 *= m2.label 337s .atom_site_label_3 = m3.label 337s 337s Syntax error in method for geom_torsion; leaving as is 337s ("", 'SyntaxError()') 337s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 337s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 337s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 337s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 337s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 337s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 337s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 337s tok = call_errorfunc(self.errorfunc, errtoken, self) 337s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 337s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 337s r = errorfunc(token) 337s ^^^^^^^^^^^^^^^^ 337s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 337s raise SyntaxError 337s None 337s Target id: _space_group.crystal_system 337s Target id: _atom_type.radius_contact 337s Target id: _geom_hbond.angle_dha 337s Found explicit loop category alias: a for geom_hbond 337s Found category used as item tag: subscribing 337s Set sub_subject to atom_site 337s Target id: _refln.sin_theta_over_lambda 337s Found explicit loop category alias: r for refln 337s Target id: geom_bond 337s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 337s dmin = ciffile['_geom.bond_distance_min'] 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for i in __loop_range1: 337s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for j in __loop_range2: 337s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 337s continue 337s 337s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 337s 337s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 337s continue 337s 337s 337s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 337s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 337s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 337s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 337s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 337s 337s 337s 337s 337s 337s 337s Target id: _cell.reciprocal_angle_alpha 337s Found explicit loop category alias: c for cell 337s Target id: _atom_sites_cartn_transform.mat_23 337s Target id: _model_site.cartn_xyz 337s Found explicit loop category alias: m for model_site 337s Target id: _atom_type_scat.hi_ang_fox_coeffs 337s Found explicit loop category alias: t for atom_type_scat 337s Target id: _atom_type_scat.dispersion 337s Found explicit loop category alias: s for atom_type_scat 337s Target id: _reflns.limit_min 337s Found explicit loop category alias: t for reflns 337s Target id: _exptl_crystal.f_000 337s Target id: geom_contact 337s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range1 = range(len(ciffile[__pycitems[0]])) 337s for __pi1 in __loop_range1: 337s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 337s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 337s 337s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_model_site.label'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range2 = range(len(ciffile[__pycitems[0]])) 337s for __pi2 in __loop_range2: 337s if ciffile["_model_site.symop"][__pi2]!='1_555': 337s continue 337s 337s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 337s 337s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 337s 337s label = ciffile["_model_site.label"][__pi2] 337s 337s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 337s print('names in cat = %s' % repr(__pyallitems)) 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('names in cat -> %s' % repr(__pycitems)) 337s if len(__pycitems)==0: 337s __pydummy = ciffile['_space_group_symop.id'] 337s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 337s print('After category creation, names in cat ->' + repr(__pycitems)) 337s 337s __loop_range3 = range(len(ciffile[__pycitems[0]])) 337s for ns in __loop_range3: 337s 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]) 337s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 337s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 337s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 337s tran = list( StarList([i,j,k])) 337s bxyz = drel_runtime.drel_add(axyz,tran) 337s 337s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 337s 337s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 337s 337s if dradc: 337s continue 337s 337s 337s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 337s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 337s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 337s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 337s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 337s 337s 337s 337s 337s 337s 337s 337s 337s 337s 337s 337s 337s Target id: _exptl_crystal.colour 337s Target id: _cell.reciprocal_length_b 337s Target id: _space_group_symop.r 337s Target id: _atom_sites_cartn_transform.matrix 337s Target id: _atom_sites_cartn_transform.mat_22 337s Target id: _atom_type_scat.dispersion_imag 337s Found explicit loop category alias: q for atom_type_scat 337s Target id: _cell.vector_c 337s Target id: _cell.reciprocal_angle_beta 337s Found explicit loop category alias: c for cell 337s Target id: _cell.atomic_mass 337s Target id: _atom_site_aniso.matrix_u 337s Found explicit loop category alias: a for atom_site_aniso 337s Target id: _cell.reciprocal_vector_b 337s Found explicit loop category alias: c for cell 337s 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 }"] 337s 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 }'] 337s 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 }"] 337s 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 }"] 337s 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 }"] 337s 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 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 WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 338s def SymKey (s,ciffile): 338s if s=='.': 338s n = 1 338s 338s else: 338s n = int( s[0]) 338s 338s SymKey = n 338s 338s 338s return SymKey 338s 338s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 338s def Closest (v,w,ciffile): 338s d = numpy.subtract(v,w) 338s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 338s 338s Closest = list( [drel_runtime.drel_add(v,t),t]) 338s 338s 338s return Closest 338s 338s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 338s def Symop (n,t,ciffile): 338s d = drel_runtime.drel_add(t,5) 338s 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])) 338s 338s 338s return Symop 338s 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 'AtomType' (this is OK for category methods) 338s def AtomType (s,ciffile): 338s m = len( s) 338s n = 1 338s 338s if m>1 and s[1] not in '0123456789': 338s n = 2 338s 338s 338s if m>2 and s[2] in '+-': 338s n = 3 338s 338s 338s if m>3 and s[3] in '+-': 338s n = 4 338s 338s 338s AtomType = s[0:n] 338s 338s 338s return AtomType 338s 338s Set sub_subject to space_group_symop 338s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 338s def SymEquiv (c,x,ciffile): 338s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 338s 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)) 338s 338s 338s return SymEquiv 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 338s 338s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 338s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 338s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 338s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 338s Keyed packet: ['O', '0', '15.999', '12'] 338s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 338s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 338s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 338s _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'] 338s Keyed packet: ['O', '.047', '.032', 'Int Tables Vol IV Tables 2.2B and 2.3.1'] 338s All recursive calls will set allow_defaults to False 338s Recursion watch: call stack: ['_atom_type.radius_bond'] 338s Aliases for _atom_type.radius_bond: [('_atom_type.radius_bond', ['_atom_type.radius_bond', '_atom_type_radius_bond'])] 338s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 338s Indexed on _atom_type.symbol to get [0.74, 0.77, 0.37] for ['o', 'c', 'h'] 338s Adding _atom_type.radius_bond, found pre-existing names: ['_atom_type.symbol', '_atom_type.oxidation_number', '_atom_type.number_in_cell', '_atom_type.atomic_mass'] 338s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 338s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 338s Turning [0.74, 0.77, 0.37] into string 338s 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']} 338s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 338s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 338s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 338s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 338s _atom_type.radius_bond: is_value True provide_value False value [0.74, 0.77, 0.37] 338s Turning [0.74, 0.77, 0.37] into string 338s Compound keyed packet: ['O', '0', '15.999', '12', 0.74] 338s CIF_CORE3.0.06 is a DDLm dictionary 338s Import mode All applied to following frames 339s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 339s TEMPL_ATTR1.4.08 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 339s COM_VAL1.4.05 is a DDLm dictionary 339s Import mode All applied to following frames 339s [] 339s Loopable cats:[] 339s Expansion list:{} 339s Expansion cat/obj values: {} 339s Keys for categories{} 339s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 339s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 339s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 339s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 339s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 339s Doing full dictionary initialisation 339s Target id: _atom_sites_cartn_transform.mat_32 339s Target id: atom_type 339s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 339s typelist = list() 339s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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['_atom_site.label'] 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 339s if type not in typelist: 339s typelist = drel_runtime.aug_append(typelist,type) 339s 339s 339s 339s for type in copy(typelist): 339s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 339s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 339s 339s 339s 339s Target id: _diffrn_standard_refln.hkl 339s Found explicit loop category alias: d for diffrn_standard_refln 339s Target id: _geom_hbond.distance_da 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _refine_ls.f_calc_precision 339s Target id: _model_site.type_symbol 339s Target id: model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 339s atomlist = list() 339s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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['_atom_site.label'] 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 339s 339s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 339s 339s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 339s 339s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 339s 339s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 339s 339s 339s molelist = list() 339s dmin = ciffile['_geom.bond_distance_min'] 339s m = 0 339s n = 0 339s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 339s if m1!=0: 339s continue 339s 339s m = drel_runtime.aug_add(m,1) 339s 339s n = drel_runtime.aug_add(n,1) 339s 339s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 339s 339s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 339s 339s while True: 339s connect = "no" 339s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 339s if m2!=m: 339s continue 339s 339s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 339s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 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['_space_group_symop.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 ns in __loop_range2: 339s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 339s bxyz,tran = Closest( axyz,a2,ciffile) 339s 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 339s 339s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 339s 339s if d>dmin and d %s' % repr(__pycitems)) 339s if len(__pycitems)==0: 339s __pydummy = ciffile['_model_site.label'] 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 i in __loop_range1: 339s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 j in __loop_range2: 339s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 339s continue 339s 339s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d1 = numpy.linalg.norm( v1) 339s 339s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 339s continue 339s 339s 339s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 339s 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 __loop_range3 = [a for a in __loop_range3 if a > j] 339s for k in __loop_range3: 339s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 339s continue 339s 339s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 339s 339s d2 = numpy.linalg.norm( v2) 339s 339s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 339s continue 339s 339s 339s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 339s 339s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 339s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 339s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 339s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 339s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 339s 339s 339s 339s 339s 339s 339s 339s 339s Target id: _space_group_symop.seitz_matrix 339s Target id: _model_site.radius_contact 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Target id: _refln.b_calc 339s Target id: _atom_site.site_symmetry_multiplicity 339s Found explicit loop category alias: a for atom_site 339s Target id: _cell.reciprocal_orthogonal_matrix 339s Target id: _refln.f_squared_meas_su 339s Target id: _geom_hbond.distance_dh 339s Found explicit loop category alias: g for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _cell.volume 339s Found explicit loop category alias: c for cell 339s Target id: _atom_site_aniso.matrix_b 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: _refln.b_meas 339s Target id: _display_colour.rgb 339s Found explicit loop category alias: c for display_colour 339s Target id: _cell.reciprocal_length_a 339s Target id: _model_site.fract_xyz 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _refine_diff.density_rms 339s Target id: _cell.reciprocal_metric_tensor 339s Found explicit loop category alias: c for cell 339s Target id: _refln.phase_calc 339s Target id: _cell_measurement_refln.hkl 339s Found explicit loop category alias: c for cell_measurement_refln 339s Target id: _atom_sites_cartn_transform.mat_13 339s Target id: _model_site.radius_bond 339s Found explicit loop category alias: m for model_site 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type 339s Target id: _cell.convert_uiso_to_uij 339s Found explicit loop category alias: c for cell 339s Target id: _refine_diff.density_min 339s Target id: _reflns.limit_max 339s Found explicit loop category alias: t for reflns 339s Target id: _refln.f_calc 339s Target id: _model_site.adp_eigen_system 339s Target id: _refln.f_squared_calc 339s Target id: _refln.f_meas_su 339s Target id: _atom_sites_cartn_transform.mat_21 339s Target id: _diffrn_refln.hkl 339s Found explicit loop category alias: a for diffrn_refln 339s Target id: _refln.a_calc 339s Target id: _cell.orthogonal_matrix 339s Found explicit loop category alias: c for cell 339s Target id: _geom_bond.distance 339s Found explicit loop category alias: b for geom_bond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _refln.f_meas 339s Target id: _atom_site.type_symbol 339s Target id: _refine_ls.r_factor_all 339s Target id: _diffrn_orient_matrix.ubij 339s Found explicit loop category alias: o for diffrn_orient_matrix 339s Target id: _diffrn_reflns_transf_matrix.tij 339s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 339s Target id: _atom_type.number_in_cell 339s Found explicit loop category alias: t for atom_type 339s Target id: _refln.f_squared_meas 339s Target id: _geom_contact.distance 339s Found explicit loop category alias: c for geom_contact 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _atom_type.key 339s Target id: _refln.f_complex 339s Found explicit loop category alias: r for refln 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_type_scat 339s Target id: _atom_sites_fract_transform.vector 339s Found explicit loop category alias: t for atom_sites_fract_transform 339s Target id: _cell.convert_uij_to_betaij 339s Found explicit loop category alias: c for cell 339s Target id: _refine_diff.density_max 339s Target id: _space_group_symop.t 339s Target id: _atom_site.fract_xyz 339s Found explicit loop category alias: a for atom_site 339s Target id: _atom_sites_fract_transform.matrix 339s Found explicit loop category alias: a for atom_sites_fract_transform 339s Target id: _refln.form_factor_table 339s Found explicit loop category alias: r for refln 339s Target id: _exptl_crystal.density_diffrn 339s Target id: _atom_site_aniso.type_symbol 339s Target id: _atom_site.cartn_xyz 339s Found explicit loop category alias: a for atom_site 339s Target id: _atom_type_scat.dispersion_real 339s Found explicit loop category alias: q for atom_type_scat 339s Target id: _atom_sites_cartn_transform.mat_11 339s Target id: _atom_sites_cartn_transform.mat_12 339s Target id: _cell.metric_tensor 339s Found explicit loop category alias: c for cell 339s Target id: _diffrn_orient_refln.hkl 339s Found explicit loop category alias: a for diffrn_orient_refln 339s Target id: _space_group_symop.id 339s Target id: _atom_sites_cartn_transform.mat_31 339s Target id: _diffrn_reflns.limit_min 339s Found explicit loop category alias: t for diffrn_reflns 339s Target id: _cell.vector_b 339s Target id: geom_torsion 339s Syntax error at position 1410, line 126772 token =, value = 339s Surrounding text: .atom_site_label_1 = m1.label 339s .atom_site_label_2 *= m2.label 339s .atom_site_label_3 = m3.label 339s 339s Syntax error in method for geom_torsion; leaving as is 339s ("", 'SyntaxError()') 339s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 339s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 339s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 339s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 339s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 339s tok = call_errorfunc(self.errorfunc, errtoken, self) 339s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 339s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 339s r = errorfunc(token) 339s ^^^^^^^^^^^^^^^^ 339s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 339s raise SyntaxError 339s None 339s Target id: _space_group.crystal_system 339s Target id: _atom_type.radius_contact 339s Target id: _geom_hbond.angle_dha 339s Found explicit loop category alias: a for geom_hbond 339s Found category used as item tag: subscribing 339s Set sub_subject to atom_site 339s Target id: _refln.sin_theta_over_lambda 339s Found explicit loop category alias: r for refln 339s Target id: geom_bond 339s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 339s dmin = ciffile['_geom.bond_distance_min'] 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 i in __loop_range1: 339s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 j in __loop_range2: 339s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 339s continue 339s 339s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 339s 339s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 339s continue 339s 339s 339s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 339s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 339s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 339s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 339s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 339s 339s 339s 339s 339s 339s 339s Target id: _cell.reciprocal_angle_alpha 339s Found explicit loop category alias: c for cell 339s Target id: _atom_sites_cartn_transform.mat_23 339s Target id: _model_site.cartn_xyz 339s Found explicit loop category alias: m for model_site 339s Target id: _atom_type_scat.hi_ang_fox_coeffs 339s Found explicit loop category alias: t for atom_type_scat 339s Target id: _atom_type_scat.dispersion 339s Found explicit loop category alias: s for atom_type_scat 339s Target id: _reflns.limit_min 339s Found explicit loop category alias: t for reflns 339s Target id: _exptl_crystal.f_000 339s Target id: geom_contact 339s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 339s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 339s 339s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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["_model_site.symop"][__pi2]!='1_555': 339s continue 339s 339s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 339s 339s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 339s 339s label = ciffile["_model_site.label"][__pi2] 339s 339s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 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['_space_group_symop.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 ns in __loop_range3: 339s 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]) 339s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 339s tran = list( StarList([i,j,k])) 339s bxyz = drel_runtime.drel_add(axyz,tran) 339s 339s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 339s 339s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 339s 339s if dradc: 339s continue 339s 339s 339s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 339s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 339s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 339s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 339s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s 339s Target id: _exptl_crystal.colour 339s Target id: _cell.reciprocal_length_b 339s Target id: _space_group_symop.r 339s Target id: _atom_sites_cartn_transform.matrix 339s Target id: _atom_sites_cartn_transform.mat_22 339s Target id: _atom_type_scat.dispersion_imag 339s Found explicit loop category alias: q for atom_type_scat 339s Target id: _cell.vector_c 339s Target id: _cell.reciprocal_angle_beta 339s Found explicit loop category alias: c for cell 339s Target id: _cell.atomic_mass 339s Target id: _atom_site_aniso.matrix_u 339s Found explicit loop category alias: a for atom_site_aniso 339s Target id: _cell.reciprocal_vector_b 339s Found explicit loop category alias: c for cell 339s 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 }"] 339s 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 }'] 339s 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 }"] 339s 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 }"] 339s 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 }"] 339s 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 }'] 340s 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 }'] 340s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 340s def SymKey (s,ciffile): 340s if s=='.': 340s n = 1 340s 340s else: 340s n = int( s[0]) 340s 340s SymKey = n 340s 340s 340s return SymKey 340s 340s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 340s def Closest (v,w,ciffile): 340s d = numpy.subtract(v,w) 340s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 340s 340s Closest = list( [drel_runtime.drel_add(v,t),t]) 340s 340s 340s return Closest 340s 340s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 340s def Symop (n,t,ciffile): 340s d = drel_runtime.drel_add(t,5) 340s 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])) 340s 340s 340s return Symop 340s 340s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 340s def SymLat (s,ciffile): 340s if s[0]==' ': 340s v = StarList([5,5,5]) 340s 340s else: 340s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 340s 340s SymLat = numpy.subtract(v,5) 340s 340s 340s return SymLat 340s 340s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 340s def AtomType (s,ciffile): 340s m = len( s) 340s n = 1 340s 340s if m>1 and s[1] not in '0123456789': 340s n = 2 340s 340s 340s if m>2 and s[2] in '+-': 340s n = 3 340s 340s 340s if m>3 and s[3] in '+-': 340s n = 4 340s 340s 340s AtomType = s[0:n] 340s 340s 340s return AtomType 340s 340s Set sub_subject to space_group_symop 340s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 340s def SymEquiv (c,x,ciffile): 340s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 340s 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)) 340s 340s 340s return SymEquiv 340s 340s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 340s def SeitzFromJones (j,ciffile): 340s joneschrs = "123456xyz/,+- " 340s 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') 340s 340s axis = 0 340s 340s sign = 1 340s 340s inum = 0 340s 340s for i in range(0,numpy.subtract(len( j),1)+1,1): 340s c = j[i] 340s if c not in joneschrs: 340s print( 'illegal char in symmetry xyz') 340s 340s 340s if c==' ': 340s continue 340s 340s 340s if c==',': 340s axis = drel_runtime.aug_add(axis,1) 340s inum = 0 340s 340s sign = 1 340s 340s 340s elif c=='+': 340s sign = drel_runtime.drel_dot(+1,1) 340s 340s elif c=='-': 340s sign = drel_runtime.drel_dot(-1,1) 340s 340s elif c=='x': 340s s[axis,0] = sign 340s 340s elif c=='y': 340s s[axis,1] = sign 340s 340s elif c=='z': 340s s[axis,2] = sign 340s 340s else: 340s if inum==0: 340s m = int( c) 340s 340s if inum==1 and c!='/': 340s print( 'illegal num in symmetry xyz') 340s 340s 340s if inum==2: 340s n = int( c) 340s if n==5: 340s print( 'illegal translation in symmetry xyz') 340s 340s 340s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 340s 340s sign = 1 340s 340s 340s 340s inum = drel_runtime.aug_add(inum,1) 340s 340s 340s 340s 340s 340s SeitzFromJones = s 340s 340s 340s return SeitzFromJones 340s 340s demo_dic0.1.1 is a DDLm dictionary 340s Import mode All applied to following frames 340s [] 340s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 340s Expansion list:{} 340s Expansion cat/obj values: {} 340s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 340s Doing full dictionary initialisation 340s Target id: _diffrn_detector_monolithic_element.key 340s Target id: simple_data_axis 340s Set sub_subject to diffrn_scan 340s Set sub_subject to full_frame 340s Set sub_subject to diffrn_scan_simple 340s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 340s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_scan_array_data.scan_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 340s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 340s 340s frame_key = StarList([scan_id,one_frame_id]) 340s 340s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 340s 340s maxprec = 0 340s 340s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list.array_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 340s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 340s precedence = ciffile["_array_structure_list.precedence"][__pi2] 340s 340s maxprec = max( StarList([maxprec,precedence])) 340s 340s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range3 = range(len(ciffile[__pycitems[0]])) 340s for __pi3 in __loop_range3: 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 340s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 340s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 340s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 340s 340s 340s 340s 340s 340s 340s 340s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 340s __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')]}) 340s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 340s 340s 340s 340s 340s Target id: array_data 340s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 340s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 340s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 340s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 340s 340s 340s 340s 340s Target id: _diffrn_scan_simple.axis_id 340s Found explicit loop category alias: dss for diffrn_scan_simple 340s Target id: _simple_array_axis.vector_convention2 340s Found explicit loop category alias: saa for simple_array_axis 340s Target id: _array_structure_list_axis.id 340s Target id: scan_array_data 340s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 340s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 340s 340s 340s 340s Target id: simple_array_axis 340s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 340s seen_sets = list() 340s seen_axes = list() 340s coupled_sets = list() 340s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 340s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 340s 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 340s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 340s 340s else: 340s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 340s 340s 340s 340s coupled_axes = list() 340s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 340s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 340s 340s 340s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_axis.id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range2 = range(len(ciffile[__pycitems[0]])) 340s for __pi2 in __loop_range2: 340s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 340s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 340s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 340s 340s 340s 340s 340s Target id: _diffrn_scan_frame.key 340s Target id: _array_structure_list.id 340s Target id: _axis.vector[3] 340s Target id: _scan_array_data.array_data 340s Found explicit loop category alias: sad for scan_array_data 340s Set sub_subject to diffrn_scan 340s Set sub_subject to diffrn_scan_frame 340s Set sub_subject to full_frame 340s Set sub_subject to array_data 340s Target id: _diffrn_scan_simple_frames.id 340s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 340s Target id: _diffrn_scan.frame_id_start 340s Found explicit loop category alias: ds for diffrn_scan 340s Target id: _full_frame.frame_id 340s Target id: _diffrn_detector.number_of_elements 340s Found explicit loop category alias: dd for diffrn_detector 340s Target id: diffrn_scan_frame 340s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 340s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 340s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 340s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 340s 340s 340s . 340s Target id: _axis.offset_convention2 340s Target id: _axis.vector[1] 340s Target id: _axis.vector 340s Target id: _axis.vector_convention2 340s Target id: _diffrn_data_frame.key 340s Found explicit loop category alias: ddf for diffrn_data_frame 340s Target id: _full_frame.id 340s Target id: _diffrn_scan.number_of_detectors 340s Target id: _axis.key 340s Target id: _axis.vector[2] 340s Target id: diffrn_scan_simple_frames 340s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 340s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 340s print('names in cat = %s' % repr(__pyallitems)) 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('names in cat -> %s' % repr(__pycitems)) 340s if len(__pycitems)==0: 340s __pydummy = ciffile['_scan_array_data.scan_id'] 340s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 340s print('After category creation, names in cat ->' + repr(__pycitems)) 340s 340s __loop_range1 = range(len(ciffile[__pycitems[0]])) 340s for __pi1 in __loop_range1: 340s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 340s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 340s __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)]]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 340s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 340s __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))])]}) 340s 340s 340s 340s 340s Target id: _diffrn_scan_axis.key 340s Target id: _simple_array_axis.offset_convention2 340s Found explicit loop category alias: saa for simple_array_axis 340s Target id: _axis.offset 340s Target id: _diffrn_scan.number_of_scanned_axes 340s Found explicit loop category alias: ds for diffrn_scan 340s Target id: _diffrn_detector_element.key 340s Target id: _diffrn_data_frame.detector_element_key 340s Target id: _full_frame.scan_id 340s All recursive calls will set allow_defaults to False 340s Recursion watch: call stack: ['_diffrn_detector.id'] 340s Aliases for _diffrn_detector.id: [] 340s **Now populating category diffrn_detector from pulled-back category ['diffrn_detector_monolithic'] 340s Source dataname set: {'id'} 340s Target dataname set: {'gain_setting', 'make', 'layer_thickness', 'description', 'number_of_elements', 'number_of_axes', 'diffrn_id', 'id'} 340s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detectorset() 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 Now storing {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 340s Adding _diffrn_detector.id, found pre-existing names: [] 340s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s _diffrn_detector.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: ['_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']} 340s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.id'] 340s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 340s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 340s 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: ['_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']} 342s Fixing item order for [] 342s **Tried pullbacks, obtained for diffrn_detector {'_diffrn_detector.id': ['ADSCQ210-SN457'], '_diffrn_detector.number_of_elements': [1]} 342s Set _diffrn_detector.id to derived value ['ADSCQ210-SN457'] 342s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 342s Turning [1] into string 342s q,r = ['ADSCQ210-SN457'] , [1] 342s CIF_CORE3.0.06 is a DDLm dictionary 342s Import mode All applied to following frames 342s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 342s TEMPL_ATTR1.4.08 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:[] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{} 342s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 342s COM_VAL1.4.05 is a DDLm dictionary 342s Import mode All applied to following frames 342s [] 342s Loopable cats:[] 342s Expansion list:{} 342s Expansion cat/obj values: {} 342s Keys for categories{} 342s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 342s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 342s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 342s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 342s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 342s Doing full dictionary initialisation 342s Target id: _atom_sites_cartn_transform.mat_32 342s Target id: atom_type 342s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 342s typelist = list() 342s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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['_atom_site.label'] 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 342s if type not in typelist: 342s typelist = drel_runtime.aug_append(typelist,type) 342s 342s 342s 342s for type in copy(typelist): 342s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 342s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 342s 342s 342s 342s Target id: _diffrn_standard_refln.hkl 342s Found explicit loop category alias: d for diffrn_standard_refln 342s Target id: _geom_hbond.distance_da 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refine_ls.f_calc_precision 342s Target id: _model_site.type_symbol 342s Target id: model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 342s atomlist = list() 342s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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['_atom_site.label'] 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 axyz = ciffile["_atom_site.fract_xyz"][__pi1] 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 342s 342s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 342s 342s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 342s 342s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 342s 342s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 342s 342s 342s molelist = list() 342s dmin = ciffile['_geom.bond_distance_min'] 342s m = 0 342s n = 0 342s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 342s if m1!=0: 342s continue 342s 342s m = drel_runtime.aug_add(m,1) 342s 342s n = drel_runtime.aug_add(n,1) 342s 342s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 342s 342s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 342s 342s while True: 342s connect = "no" 342s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 342s if m2!=m: 342s continue 342s 342s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 342s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 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['_space_group_symop.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 ns in __loop_range2: 342s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 342s bxyz,tran = Closest( axyz,a2,ciffile) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 342s 342s if d>dmin and d %s' % repr(__pycitems)) 342s if len(__pycitems)==0: 342s __pydummy = ciffile['_model_site.label'] 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 i in __loop_range1: 342s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d1 = numpy.linalg.norm( v1) 342s 342s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 342s 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 __loop_range3 = [a for a in __loop_range3 if a > j] 342s for k in __loop_range3: 342s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 342s continue 342s 342s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 342s 342s d2 = numpy.linalg.norm( v2) 342s 342s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 342s continue 342s 342s 342s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 342s 342s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 342s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 342s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s Target id: _space_group_symop.seitz_matrix 342s Target id: _model_site.radius_contact 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Target id: _refln.b_calc 342s Target id: _atom_site.site_symmetry_multiplicity 342s Found explicit loop category alias: a for atom_site 342s Target id: _cell.reciprocal_orthogonal_matrix 342s Target id: _refln.f_squared_meas_su 342s Target id: _geom_hbond.distance_dh 342s Found explicit loop category alias: g for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _cell.volume 342s Found explicit loop category alias: c for cell 342s Target id: _atom_site_aniso.matrix_b 342s Found explicit loop category alias: a for atom_site_aniso 342s Target id: _refln.b_meas 342s Target id: _display_colour.rgb 342s Found explicit loop category alias: c for display_colour 342s Target id: _cell.reciprocal_length_a 342s Target id: _model_site.fract_xyz 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refine_diff.density_rms 342s Target id: _cell.reciprocal_metric_tensor 342s Found explicit loop category alias: c for cell 342s Target id: _refln.phase_calc 342s Target id: _cell_measurement_refln.hkl 342s Found explicit loop category alias: c for cell_measurement_refln 342s Target id: _atom_sites_cartn_transform.mat_13 342s Target id: _model_site.radius_bond 342s Found explicit loop category alias: m for model_site 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type 342s Target id: _cell.convert_uiso_to_uij 342s Found explicit loop category alias: c for cell 342s Target id: _refine_diff.density_min 342s Target id: _reflns.limit_max 342s Found explicit loop category alias: t for reflns 342s Target id: _refln.f_calc 342s Target id: _model_site.adp_eigen_system 342s Target id: _refln.f_squared_calc 342s Target id: _refln.f_meas_su 342s Target id: _atom_sites_cartn_transform.mat_21 342s Target id: _diffrn_refln.hkl 342s Found explicit loop category alias: a for diffrn_refln 342s Target id: _refln.a_calc 342s Target id: _cell.orthogonal_matrix 342s Found explicit loop category alias: c for cell 342s Target id: _geom_bond.distance 342s Found explicit loop category alias: b for geom_bond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refln.f_meas 342s Target id: _atom_site.type_symbol 342s Target id: _refine_ls.r_factor_all 342s Target id: _diffrn_orient_matrix.ubij 342s Found explicit loop category alias: o for diffrn_orient_matrix 342s Target id: _diffrn_reflns_transf_matrix.tij 342s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 342s Target id: _atom_type.number_in_cell 342s Found explicit loop category alias: t for atom_type 342s Target id: _refln.f_squared_meas 342s Target id: _geom_contact.distance 342s Found explicit loop category alias: c for geom_contact 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _atom_type.key 342s Target id: _refln.f_complex 342s Found explicit loop category alias: r for refln 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_type_scat 342s Target id: _atom_sites_fract_transform.vector 342s Found explicit loop category alias: t for atom_sites_fract_transform 342s Target id: _cell.convert_uij_to_betaij 342s Found explicit loop category alias: c for cell 342s Target id: _refine_diff.density_max 342s Target id: _space_group_symop.t 342s Target id: _atom_site.fract_xyz 342s Found explicit loop category alias: a for atom_site 342s Target id: _atom_sites_fract_transform.matrix 342s Found explicit loop category alias: a for atom_sites_fract_transform 342s Target id: _refln.form_factor_table 342s Found explicit loop category alias: r for refln 342s Target id: _exptl_crystal.density_diffrn 342s Target id: _atom_site_aniso.type_symbol 342s Target id: _atom_site.cartn_xyz 342s Found explicit loop category alias: a for atom_site 342s Target id: _atom_type_scat.dispersion_real 342s Found explicit loop category alias: q for atom_type_scat 342s Target id: _atom_sites_cartn_transform.mat_11 342s Target id: _atom_sites_cartn_transform.mat_12 342s Target id: _cell.metric_tensor 342s Found explicit loop category alias: c for cell 342s Target id: _diffrn_orient_refln.hkl 342s Found explicit loop category alias: a for diffrn_orient_refln 342s Target id: _space_group_symop.id 342s Target id: _atom_sites_cartn_transform.mat_31 342s Target id: _diffrn_reflns.limit_min 342s Found explicit loop category alias: t for diffrn_reflns 342s Target id: _cell.vector_b 342s Target id: geom_torsion 342s Syntax error at position 1410, line 133493 token =, value = 342s Surrounding text: .atom_site_label_1 = m1.label 342s .atom_site_label_2 *= m2.label 342s .atom_site_label_3 = m3.label 342s 342s Syntax error in method for geom_torsion; leaving as is 342s ("", 'SyntaxError()') 342s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 342s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 342s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 342s tok = call_errorfunc(self.errorfunc, errtoken, self) 342s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 342s r = errorfunc(token) 342s ^^^^^^^^^^^^^^^^ 342s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 342s raise SyntaxError 342s None 342s Target id: _space_group.crystal_system 342s Target id: _atom_type.radius_contact 342s Target id: _geom_hbond.angle_dha 342s Found explicit loop category alias: a for geom_hbond 342s Found category used as item tag: subscribing 342s Set sub_subject to atom_site 342s Target id: _refln.sin_theta_over_lambda 342s Found explicit loop category alias: r for refln 342s Target id: geom_bond 342s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 342s dmin = ciffile['_geom.bond_distance_min'] 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 i in __loop_range1: 342s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 j in __loop_range2: 342s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 342s continue 342s 342s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 342s 342s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 342s continue 342s 342s 342s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 342s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 342s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 342s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s Target id: _cell.reciprocal_angle_alpha 342s Found explicit loop category alias: c for cell 342s Target id: _atom_sites_cartn_transform.mat_23 342s Target id: _model_site.cartn_xyz 342s Found explicit loop category alias: m for model_site 342s Target id: _atom_type_scat.hi_ang_fox_coeffs 342s Found explicit loop category alias: t for atom_type_scat 342s Target id: _atom_type_scat.dispersion 342s Found explicit loop category alias: s for atom_type_scat 342s Target id: _reflns.limit_min 342s Found explicit loop category alias: t for reflns 342s Target id: _exptl_crystal.f_000 342s Target id: geom_contact 342s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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 rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 342s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 342s 342s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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['_model_site.label'] 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["_model_site.symop"][__pi2]!='1_555': 342s continue 342s 342s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 342s 342s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 342s 342s label = ciffile["_model_site.label"][__pi2] 342s 342s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 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['_space_group_symop.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 ns in __loop_range3: 342s 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]) 342s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 342s tran = list( StarList([i,j,k])) 342s bxyz = drel_runtime.drel_add(axyz,tran) 342s 342s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 342s 342s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 342s 342s if dradc: 342s continue 342s 342s 342s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 342s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 342s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 342s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 342s 343s 343s Target id: _exptl_crystal.colour 343s Target id: _cell.reciprocal_length_b 343s Target id: _space_group_symop.r 343s Target id: _atom_sites_cartn_transform.matrix 343s Target id: _atom_sites_cartn_transform.mat_22 343s Target id: _atom_type_scat.dispersion_imag 343s Found explicit loop category alias: q for atom_type_scat 343s Target id: _cell.vector_c 343s Target id: _cell.reciprocal_angle_beta 343s Found explicit loop category alias: c for cell 343s Target id: _cell.atomic_mass 343s Target id: _atom_site_aniso.matrix_u 343s Found explicit loop category alias: a for atom_site_aniso 343s Target id: _cell.reciprocal_vector_b 343s Found explicit loop category alias: c for cell 343s 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 }"] 343s 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 }'] 343s 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 }"] 343s 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 }"] 343s 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 }"] 343s 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 }'] 343s 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 }'] 343s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 343s def SymKey (s,ciffile): 343s if s=='.': 343s n = 1 343s 343s else: 343s n = int( s[0]) 343s 343s SymKey = n 343s 343s 343s return SymKey 343s 343s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 343s def Closest (v,w,ciffile): 343s d = numpy.subtract(v,w) 343s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 343s 343s Closest = list( [drel_runtime.drel_add(v,t),t]) 343s 343s 343s return Closest 343s 343s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 343s def Symop (n,t,ciffile): 343s d = drel_runtime.drel_add(t,5) 343s 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])) 343s 343s 343s return Symop 343s 343s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 343s def SymLat (s,ciffile): 343s if s[0]==' ': 343s v = StarList([5,5,5]) 343s 343s else: 343s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 343s 343s SymLat = numpy.subtract(v,5) 343s 343s 343s return SymLat 343s 343s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 343s def AtomType (s,ciffile): 343s m = len( s) 343s n = 1 343s 343s if m>1 and s[1] not in '0123456789': 343s n = 2 343s 343s 343s if m>2 and s[2] in '+-': 343s n = 3 343s 343s 343s if m>3 and s[3] in '+-': 343s n = 4 343s 343s 343s AtomType = s[0:n] 343s 343s 343s return AtomType 343s 343s Set sub_subject to space_group_symop 343s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 343s def SymEquiv (c,x,ciffile): 343s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 343s 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)) 343s 343s 343s return SymEquiv 343s 343s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 343s def SeitzFromJones (j,ciffile): 343s joneschrs = "123456xyz/,+- " 343s 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') 343s 343s axis = 0 343s 343s sign = 1 343s 343s inum = 0 343s 343s for i in range(0,numpy.subtract(len( j),1)+1,1): 343s c = j[i] 343s if c not in joneschrs: 343s print( 'illegal char in symmetry xyz') 343s 343s 343s if c==' ': 343s continue 343s 343s 343s if c==',': 343s axis = drel_runtime.aug_add(axis,1) 343s inum = 0 343s 343s sign = 1 343s 343s 343s elif c=='+': 343s sign = drel_runtime.drel_dot(+1,1) 343s 343s elif c=='-': 343s sign = drel_runtime.drel_dot(-1,1) 343s 343s elif c=='x': 343s s[axis,0] = sign 343s 343s elif c=='y': 343s s[axis,1] = sign 343s 343s elif c=='z': 343s s[axis,2] = sign 343s 343s else: 343s if inum==0: 343s m = int( c) 343s 343s if inum==1 and c!='/': 343s print( 'illegal num in symmetry xyz') 343s 343s 343s if inum==2: 343s n = int( c) 343s if n==5: 343s print( 'illegal translation in symmetry xyz') 343s 343s 343s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 343s 343s sign = 1 343s 343s 343s 343s inum = drel_runtime.aug_add(inum,1) 343s 343s 343s 343s 343s 343s SeitzFromJones = s 343s 343s 343s return SeitzFromJones 343s 343s demo_dic0.1.1 is a DDLm dictionary 343s Import mode All applied to following frames 343s [] 343s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 343s Expansion list:{} 343s Expansion cat/obj values: {} 343s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 343s Doing full dictionary initialisation 343s Target id: _diffrn_detector_monolithic_element.key 343s Target id: simple_data_axis 343s Set sub_subject to diffrn_scan 343s Set sub_subject to full_frame 343s Set sub_subject to diffrn_scan_simple 343s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 343s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_scan_array_data.scan_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range1 = range(len(ciffile[__pycitems[0]])) 343s for __pi1 in __loop_range1: 343s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 343s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 343s 343s frame_key = StarList([scan_id,one_frame_id]) 343s 343s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 343s 343s maxprec = 0 343s 343s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_array_structure_list.array_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range2 = range(len(ciffile[__pycitems[0]])) 343s for __pi2 in __loop_range2: 343s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 343s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 343s precedence = ciffile["_array_structure_list.precedence"][__pi2] 343s 343s maxprec = max( StarList([maxprec,precedence])) 343s 343s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range3 = range(len(ciffile[__pycitems[0]])) 343s for __pi3 in __loop_range3: 343s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 343s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 343s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 343s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 343s 343s 343s 343s 343s 343s 343s 343s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 343s __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')]}) 343s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 343s 343s 343s 343s 343s Target id: array_data 343s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 343s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range2 = range(len(ciffile[__pycitems[0]])) 343s for __pi2 in __loop_range2: 343s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 343s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 343s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 343s 343s 343s 343s 343s Target id: _diffrn_scan_simple.axis_id 343s Found explicit loop category alias: dss for diffrn_scan_simple 343s Target id: _simple_array_axis.vector_convention2 343s Found explicit loop category alias: saa for simple_array_axis 343s Target id: _array_structure_list_axis.id 343s Target id: scan_array_data 343s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 343s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range1 = range(len(ciffile[__pycitems[0]])) 343s for __pi1 in __loop_range1: 343s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 343s 343s 343s 343s Target id: simple_array_axis 343s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 343s seen_sets = list() 343s seen_axes = list() 343s coupled_sets = list() 343s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range1 = range(len(ciffile[__pycitems[0]])) 343s for __pi1 in __loop_range1: 343s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 343s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 343s 343s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 343s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 343s 343s else: 343s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 343s 343s 343s 343s coupled_axes = list() 343s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range2 = range(len(ciffile[__pycitems[0]])) 343s for __pi2 in __loop_range2: 343s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 343s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 343s 343s 343s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_axis.id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range2 = range(len(ciffile[__pycitems[0]])) 343s for __pi2 in __loop_range2: 343s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 343s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 343s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 343s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 343s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 343s 343s 343s 343s 343s Target id: _diffrn_scan_frame.key 343s Target id: _array_structure_list.id 343s Target id: _axis.vector[3] 343s Target id: _scan_array_data.array_data 343s Found explicit loop category alias: sad for scan_array_data 343s Set sub_subject to diffrn_scan 343s Set sub_subject to diffrn_scan_frame 343s Set sub_subject to full_frame 343s Set sub_subject to array_data 343s Target id: _diffrn_scan_simple_frames.id 343s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 343s Target id: _diffrn_scan.frame_id_start 343s Found explicit loop category alias: ds for diffrn_scan 343s Target id: _full_frame.frame_id 343s Target id: _diffrn_detector.number_of_elements 343s Found explicit loop category alias: dd for diffrn_detector 343s Target id: diffrn_scan_frame 343s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 343s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 343s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 343s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 343s 343s 343s 343s Target id: _axis.offset_convention2 343s Target id: _axis.vector[1] 343s Target id: _axis.vector 343s Target id: _axis.vector_convention2 343s Target id: _diffrn_data_frame.key 343s Found explicit loop category alias: ddf for diffrn_data_frame 343s Target id: _full_frame.id 343s Target id: _diffrn_scan.number_of_detectors 343s Target id: _axis.key 343s Target id: _axis.vector[2] 343s Target id: diffrn_scan_simple_frames 343s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 343s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 343s print('names in cat = %s' % repr(__pyallitems)) 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('names in cat -> %s' % repr(__pycitems)) 343s if len(__pycitems)==0: 343s __pydummy = ciffile['_scan_array_data.scan_id'] 343s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 343s print('After category creation, names in cat ->' + repr(__pycitems)) 343s 343s __loop_range1 = range(len(ciffile[__pycitems[0]])) 343s for __pi1 in __loop_range1: 343s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 343s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 343s __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)]]}) 343s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 343s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 343s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 343s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 343s __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))])]}) 343s 343s 343s 343s 343s Target id: _diffrn_scan_axis.key 343s Target id: _simple_array_axis.offset_convention2 343s Found explicit loop category alias: saa for simple_array_axis 343s Target id: _axis.offset 343s Target id: _diffrn_scan.number_of_scanned_axes 343s Found explicit loop category alias: ds for diffrn_scan 343s Target id: _diffrn_detector_element.key 343s Target id: _diffrn_data_frame.detector_element_key 343s Target id: _full_frame.scan_id 343s All recursive calls will set allow_defaults to False 343s Recursion watch: call stack: ['_axis.key'] 343s Aliases for _axis.key: [] 343s **Now populating category axis from pulled-back category ['goniometer_axis', 'detector_axis'] 343s Source dataname set: {'id', 'type', 'offset', 'vector'} 343s Target dataname set: {'offset_2', 'rotation', 'offset_3', 'rotation_axis', 'equipment_component', 'depends_on', 'system', 'vector_1', 'offset', 'offset_1', 'offset_convention2', 'vector', 'equipment', 'type', 'vector_2', 'key', 'id', 'vector_3', 'vector_convention2'} 343s Projecting through following datanames from goniometer_axis to axis{'type', 'offset', 'vector'} 343s _goniometer_axis.type: is_value False provide_value False value ['rotation'] 343s _goniometer_axis.offset: is_value False provide_value False value [['0', '0', '0']] 343s _goniometer_axis.vector: is_value False provide_value False value [['1', '0', '0']] 343s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 343s _goniometer_axis.id: is_value False provide_value False value [['GONIOMETER_PHI', 'goniometer']] 343s Source dataname set: {'vector', 'type', 'offset', 'id', 'vector_convention2'} 343s Target dataname set: {'offset_2', 'rotation', 'offset_3', 'rotation_axis', 'equipment_component', 'depends_on', 'system', 'vector_1', 'offset', 'offset_1', 'offset_convention2', 'vector', 'equipment', 'type', 'vector_2', 'key', 'id', 'vector_3', 'vector_convention2'} 343s Projecting through following datanames from detector_axis to axis{'vector', 'type', 'offset', 'vector_convention2'} 343s _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']] 343s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 343s _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']] 343s Recursion watch: call stack: ['_axis.key', '_detector_axis.vector_convention2'] 343s Aliases for _detector_axis.vector_convention2: [] 343s Warning: no way of deriving item _detector_axis.vector_convention2, allow_defaults is False 343s _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']] 343s Reverse filter: Updating _axis.vector: was [['1', '0', '0']] 343s Reverse filter: Updating _axis.type: was ['rotation'] 343s Reverse filter: Updating _axis.offset: was [['0', '0', '0']] 343s _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']] 343s 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']} 343s Adding _axis.key, found pre-existing names: [] 343s _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']] 343s _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']] 343s _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']] 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: ['_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']} 343s Adding _axis.type, found pre-existing names: ['_axis.key'] 343s _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']] 343s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 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: ['_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']}. 343s Adding _axis.offset, found pre-existing names: ['_axis.type', '_axis.key'] 343s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 343s _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']] 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: ['_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']} 343s Adding _axis.vector, found pre-existing names: ['_axis.type', '_axis.key', '_axis.offset'] 343s _axis.type: is_value False provide_value False value ['rotation', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 343s _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']] 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: ['_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']} 343s Adding _axis.equipment, found pre-existing names: ['_axis.vector', '_axis.type', '_axis.key', '_axis.offset'] 343s _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']] 343s _axis.equipment: is_value False provide_value False value ['goniometer', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 345s 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']} 345s Fixing item order for ['_axis.key'] 345s **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']} 345s 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']] 345s 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']] 345s CIF_CORE3.0.06 is a DDLm dictionary 345s Import mode All applied to following frames 345s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 345s TEMPL_ATTR1.4.08 is a DDLm dictionary 345s Import mode All applied to following frames 345s [] 345s Loopable cats:[] 345s Expansion list:{} 345s Expansion cat/obj values: {} 345s Keys for categories{} 345s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 345s COM_VAL1.4.05 is a DDLm dictionary 345s Import mode All applied to following frames 345s [] 345s Loopable cats:[] 345s Expansion list:{} 345s Expansion cat/obj values: {} 345s Keys for categories{} 346s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 346s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 346s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 346s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 346s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 346s Doing full dictionary initialisation 346s Target id: _atom_sites_cartn_transform.mat_32 346s Target id: atom_type 346s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 346s typelist = list() 346s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_atom_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 346s if type not in typelist: 346s typelist = drel_runtime.aug_append(typelist,type) 346s 346s 346s 346s for type in copy(typelist): 346s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 346s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 346s 346s 346s 346s Target id: _diffrn_standard_refln.hkl 346s Found explicit loop category alias: d for diffrn_standard_refln 346s Target id: _geom_hbond.distance_da 346s Found explicit loop category alias: g for geom_hbond 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _refine_ls.f_calc_precision 346s Target id: _model_site.type_symbol 346s Target id: model_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_type 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_type 346s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 346s atomlist = list() 346s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_atom_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 346s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 346s 346s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 346s 346s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 346s 346s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 346s 346s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 346s 346s 346s molelist = list() 346s dmin = ciffile['_geom.bond_distance_min'] 346s m = 0 346s n = 0 346s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 346s if m1!=0: 346s continue 346s 346s m = drel_runtime.aug_add(m,1) 346s 346s n = drel_runtime.aug_add(n,1) 346s 346s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 346s 346s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 346s 346s while True: 346s connect = "no" 346s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 346s if m2!=m: 346s continue 346s 346s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 346s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 346s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_space_group_symop.id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for ns in __loop_range2: 346s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 346s bxyz,tran = Closest( axyz,a2,ciffile) 346s 346s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 346s 346s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 346s 346s if d>dmin and d %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for i in __loop_range1: 346s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for j in __loop_range2: 346s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 346s continue 346s 346s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 346s 346s d1 = numpy.linalg.norm( v1) 346s 346s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 346s continue 346s 346s 346s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 346s 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range3 = range(len(ciffile[__pycitems[0]])) 346s __loop_range3 = [a for a in __loop_range3 if a > j] 346s for k in __loop_range3: 346s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 346s continue 346s 346s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 346s 346s d2 = numpy.linalg.norm( v2) 346s 346s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 346s continue 346s 346s 346s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 346s 346s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 346s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 346s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 346s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 346s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 346s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 346s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 346s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 346s 346s 346s 346s 346s 346s 346s 346s 346s Target id: _space_group_symop.seitz_matrix 346s Target id: _model_site.radius_contact 346s Found explicit loop category alias: m for model_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_type 346s Target id: _refln.b_calc 346s Target id: _atom_site.site_symmetry_multiplicity 346s Found explicit loop category alias: a for atom_site 346s Target id: _cell.reciprocal_orthogonal_matrix 346s Target id: _refln.f_squared_meas_su 346s Target id: _geom_hbond.distance_dh 346s Found explicit loop category alias: g for geom_hbond 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _cell.volume 346s Found explicit loop category alias: c for cell 346s Target id: _atom_site_aniso.matrix_b 346s Found explicit loop category alias: a for atom_site_aniso 346s Target id: _refln.b_meas 346s Target id: _display_colour.rgb 346s Found explicit loop category alias: c for display_colour 346s Target id: _cell.reciprocal_length_a 346s Target id: _model_site.fract_xyz 346s Found explicit loop category alias: m for model_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _refine_diff.density_rms 346s Target id: _cell.reciprocal_metric_tensor 346s Found explicit loop category alias: c for cell 346s Target id: _refln.phase_calc 346s Target id: _cell_measurement_refln.hkl 346s Found explicit loop category alias: c for cell_measurement_refln 346s Target id: _atom_sites_cartn_transform.mat_13 346s Target id: _model_site.radius_bond 346s Found explicit loop category alias: m for model_site 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_type 346s Target id: _cell.convert_uiso_to_uij 346s Found explicit loop category alias: c for cell 346s Target id: _refine_diff.density_min 346s Target id: _reflns.limit_max 346s Found explicit loop category alias: t for reflns 346s Target id: _refln.f_calc 346s Target id: _model_site.adp_eigen_system 346s Target id: _refln.f_squared_calc 346s Target id: _refln.f_meas_su 346s Target id: _atom_sites_cartn_transform.mat_21 346s Target id: _diffrn_refln.hkl 346s Found explicit loop category alias: a for diffrn_refln 346s Target id: _refln.a_calc 346s Target id: _cell.orthogonal_matrix 346s Found explicit loop category alias: c for cell 346s Target id: _geom_bond.distance 346s Found explicit loop category alias: b for geom_bond 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _refln.f_meas 346s Target id: _atom_site.type_symbol 346s Target id: _refine_ls.r_factor_all 346s Target id: _diffrn_orient_matrix.ubij 346s Found explicit loop category alias: o for diffrn_orient_matrix 346s Target id: _diffrn_reflns_transf_matrix.tij 346s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 346s Target id: _atom_type.number_in_cell 346s Found explicit loop category alias: t for atom_type 346s Target id: _refln.f_squared_meas 346s Target id: _geom_contact.distance 346s Found explicit loop category alias: c for geom_contact 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _atom_type.key 346s Target id: _refln.f_complex 346s Found explicit loop category alias: r for refln 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_type_scat 346s Target id: _atom_sites_fract_transform.vector 346s Found explicit loop category alias: t for atom_sites_fract_transform 346s Target id: _cell.convert_uij_to_betaij 346s Found explicit loop category alias: c for cell 346s Target id: _refine_diff.density_max 346s Target id: _space_group_symop.t 346s Target id: _atom_site.fract_xyz 346s Found explicit loop category alias: a for atom_site 346s Target id: _atom_sites_fract_transform.matrix 346s Found explicit loop category alias: a for atom_sites_fract_transform 346s Target id: _refln.form_factor_table 346s Found explicit loop category alias: r for refln 346s Target id: _exptl_crystal.density_diffrn 346s Target id: _atom_site_aniso.type_symbol 346s Target id: _atom_site.cartn_xyz 346s Found explicit loop category alias: a for atom_site 346s Target id: _atom_type_scat.dispersion_real 346s Found explicit loop category alias: q for atom_type_scat 346s Target id: _atom_sites_cartn_transform.mat_11 346s Target id: _atom_sites_cartn_transform.mat_12 346s Target id: _cell.metric_tensor 346s Found explicit loop category alias: c for cell 346s Target id: _diffrn_orient_refln.hkl 346s Found explicit loop category alias: a for diffrn_orient_refln 346s Target id: _space_group_symop.id 346s Target id: _atom_sites_cartn_transform.mat_31 346s Target id: _diffrn_reflns.limit_min 346s Found explicit loop category alias: t for diffrn_reflns 346s Target id: _cell.vector_b 346s Target id: geom_torsion 346s Syntax error at position 1410, line 140214 token =, value = 346s Surrounding text: .atom_site_label_1 = m1.label 346s .atom_site_label_2 *= m2.label 346s .atom_site_label_3 = m3.label 346s 346s Syntax error in method for geom_torsion; leaving as is 346s ("", 'SyntaxError()') 346s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 346s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 346s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 346s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 346s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 346s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 346s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 346s tok = call_errorfunc(self.errorfunc, errtoken, self) 346s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 346s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 346s r = errorfunc(token) 346s ^^^^^^^^^^^^^^^^ 346s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 346s raise SyntaxError 346s None 346s Target id: _space_group.crystal_system 346s Target id: _atom_type.radius_contact 346s Target id: _geom_hbond.angle_dha 346s Found explicit loop category alias: a for geom_hbond 346s Found category used as item tag: subscribing 346s Set sub_subject to atom_site 346s Target id: _refln.sin_theta_over_lambda 346s Found explicit loop category alias: r for refln 346s Target id: geom_bond 346s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 346s dmin = ciffile['_geom.bond_distance_min'] 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for i in __loop_range1: 346s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for j in __loop_range2: 346s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 346s continue 346s 346s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 346s 346s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 346s continue 346s 346s 346s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 346s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 346s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 346s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 346s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 346s 346s 346s 346s 346s 346s 346s Target id: _cell.reciprocal_angle_alpha 346s Found explicit loop category alias: c for cell 346s Target id: _atom_sites_cartn_transform.mat_23 346s Target id: _model_site.cartn_xyz 346s Found explicit loop category alias: m for model_site 346s Target id: _atom_type_scat.hi_ang_fox_coeffs 346s Found explicit loop category alias: t for atom_type_scat 346s Target id: _atom_type_scat.dispersion 346s Found explicit loop category alias: s for atom_type_scat 346s Target id: _reflns.limit_min 346s Found explicit loop category alias: t for reflns 346s Target id: _exptl_crystal.f_000 346s Target id: geom_contact 346s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 346s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 346s 346s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_model_site.label'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for __pi2 in __loop_range2: 346s if ciffile["_model_site.symop"][__pi2]!='1_555': 346s continue 346s 346s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 346s 346s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 346s 346s label = ciffile["_model_site.label"][__pi2] 346s 346s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_space_group_symop.id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range3 = range(len(ciffile[__pycitems[0]])) 346s for ns in __loop_range3: 346s 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]) 346s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 346s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 346s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 346s tran = list( StarList([i,j,k])) 346s bxyz = drel_runtime.drel_add(axyz,tran) 346s 346s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 346s 346s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 346s 346s if dradc: 346s continue 346s 346s 346s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 346s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 346s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 346s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 346s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 346s 346s 346s 346s 346s 346s 346s 346s 346s 346s 346s 346s 346s Target id: _exptl_crystal.colour 346s Target id: _cell.reciprocal_length_b 346s Target id: _space_group_symop.r 346s Target id: _atom_sites_cartn_transform.matrix 346s Target id: _atom_sites_cartn_transform.mat_22 346s Target id: _atom_type_scat.dispersion_imag 346s Found explicit loop category alias: q for atom_type_scat 346s Target id: _cell.vector_c 346s Target id: _cell.reciprocal_angle_beta 346s Found explicit loop category alias: c for cell 346s Target id: _cell.atomic_mass 346s Target id: _atom_site_aniso.matrix_u 346s Found explicit loop category alias: a for atom_site_aniso 346s Target id: _cell.reciprocal_vector_b 346s Found explicit loop category alias: c for cell 346s 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 }"] 346s 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 }'] 346s 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 }"] 346s 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 }"] 346s 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 }"] 346s 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 }'] 346s 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 }'] 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 346s def SymLat (s,ciffile): 346s if s[0]==' ': 346s v = StarList([5,5,5]) 346s 346s else: 346s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 346s 346s SymLat = numpy.subtract(v,5) 346s 346s 346s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 346s def SeitzFromJones (j,ciffile): 346s joneschrs = "123456xyz/,+- " 346s 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') 346s 346s axis = 0 346s 346s sign = 1 346s 346s inum = 0 346s 346s for i in range(0,numpy.subtract(len( j),1)+1,1): 346s c = j[i] 346s if c not in joneschrs: 346s print( 'illegal char in symmetry xyz') 346s 346s 346s if c==' ': 346s continue 346s 346s 346s if c==',': 346s axis = drel_runtime.aug_add(axis,1) 346s inum = 0 346s 346s sign = 1 346s 346s 346s elif c=='+': 346s sign = drel_runtime.drel_dot(+1,1) 346s 346s elif c=='-': 346s sign = drel_runtime.drel_dot(-1,1) 346s 346s elif c=='x': 346s s[axis,0] = sign 346s 346s elif c=='y': 346s s[axis,1] = sign 346s 346s elif c=='z': 346s s[axis,2] = sign 346s 346s else: 346s if inum==0: 346s m = int( c) 346s 346s if inum==1 and c!='/': 346s print( 'illegal num in symmetry xyz') 346s 346s 346s if inum==2: 346s n = int( c) 346s if n==5: 346s print( 'illegal translation in symmetry xyz') 346s 346s 346s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 346s 346s sign = 1 346s 346s 346s 346s inum = drel_runtime.aug_add(inum,1) 346s 346s 346s 346s 346s 346s SeitzFromJones = s 346s 346s 346s return SeitzFromJones 346s 346s demo_dic0.1.1 is a DDLm dictionary 346s Import mode All applied to following frames 346s [] 346s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 346s Expansion list:{} 346s Expansion cat/obj values: {} 346s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 346s Doing full dictionary initialisation 346s Target id: _diffrn_detector_monolithic_element.key 346s Target id: simple_data_axis 346s Set sub_subject to diffrn_scan 346s Set sub_subject to full_frame 346s Set sub_subject to diffrn_scan_simple 346s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 346s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_scan_array_data.scan_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 346s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 346s 346s frame_key = StarList([scan_id,one_frame_id]) 346s 346s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 346s 346s maxprec = 0 346s 346s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_array_structure_list.array_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for __pi2 in __loop_range2: 346s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 346s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 346s precedence = ciffile["_array_structure_list.precedence"][__pi2] 346s 346s maxprec = max( StarList([maxprec,precedence])) 346s 346s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range3 = range(len(ciffile[__pycitems[0]])) 346s for __pi3 in __loop_range3: 346s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 346s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 346s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 346s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 346s 346s 346s 346s 346s 346s 346s 346s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 346s __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')]}) 346s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 346s 346s 346s 346s 346s Target id: array_data 346s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 346s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_diffrn_scan_simple_frames.id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for __pi2 in __loop_range2: 346s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 346s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 346s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 346s 346s 346s 346s 346s Target id: _diffrn_scan_simple.axis_id 346s Found explicit loop category alias: dss for diffrn_scan_simple 346s Target id: _simple_array_axis.vector_convention2 346s Found explicit loop category alias: saa for simple_array_axis 346s Target id: _array_structure_list_axis.id 346s Target id: scan_array_data 346s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 346s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 346s 346s 346s 346s Target id: simple_array_axis 346s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 346s seen_sets = list() 346s seen_axes = list() 346s coupled_sets = list() 346s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 346s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 346s 346s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 346s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 346s 346s else: 346s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 346s 346s 346s 346s coupled_axes = list() 346s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_array_structure_list_axis.axis_set_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for __pi2 in __loop_range2: 346s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 346s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 346s 346s 346s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_axis.id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range2 = range(len(ciffile[__pycitems[0]])) 346s for __pi2 in __loop_range2: 346s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 346s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 346s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 346s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 346s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 346s 346s 346s 346s 346s Target id: _diffrn_scan_frame.key 346s Target id: _array_structure_list.id 346s Target id: _axis.vector[3] 346s Target id: _scan_array_data.array_data 346s Found explicit loop category alias: sad for scan_array_data 346s Set sub_subject to diffrn_scan 346s Set sub_subject to diffrn_scan_frame 346s Set sub_subject to full_frame 346s Set sub_subject to array_data 346s Target id: _diffrn_scan_simple_frames.id 346s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 346s Target id: _diffrn_scan.frame_id_start 346s Found explicit loop category alias: ds for diffrn_scan 346s Target id: _full_frame.frame_id 346s Target id: _diffrn_detector.number_of_elements 346s Found explicit loop category alias: dd for diffrn_detector 346s Target id: diffrn_scan_frame 346s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 346s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 346s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 346s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 346s 346s 346s 346s Target id: _axis.offset_convention2 346s Target id: _axis.vector[1] 346s Target id: _axis.vector 346s Target id: _axis.vector_convention2 346s Target id: _diffrn_data_frame.key 346s Found explicit loop category alias: ddf for diffrn_data_frame 346s Target id: _full_frame.id 346s Target id: _diffrn_scan.number_of_detectors 346s Target id: _axis.key 346s Target id: _axis.vector[2] 346s Target id: diffrn_scan_simple_frames 346s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 346s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 346s print('names in cat = %s' % repr(__pyallitems)) 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('names in cat -> %s' % repr(__pycitems)) 346s if len(__pycitems)==0: 346s __pydummy = ciffile['_scan_array_data.scan_id'] 346s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 346s print('After category creation, names in cat ->' + repr(__pycitems)) 346s 346s __loop_range1 = range(len(ciffile[__pycitems[0]])) 346s for __pi1 in __loop_range1: 346s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 346s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 346s __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)]]}) 346s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 346s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 346s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 346s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 346s __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))])]}) 346s 346s 346s 346s 346s Target id: _diffrn_scan_axis.key 346s Target id: _simple_array_axis.offset_convention2 346s Found explicit loop category alias: saa for simple_array_axis 346s Target id: _axis.offset 346s Target id: _diffrn_scan.number_of_scanned_axes 346s Found explicit loop category alias: ds for diffrn_scan 346s Target id: _diffrn_detector_element.key 346s Target id: _diffrn_data_frame.detector_element_key 346s Target id: _full_frame.scan_id 346s All recursive calls will set allow_defaults to False 346s Recursion watch: call stack: ['_diffrn_data_frame.key'] 346s Aliases for _diffrn_data_frame.key: [] 346s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 346s Using _full_frame.id to populate _diffrn_data_frame.key 346s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s Source dataname set: {'frame_id', 'scan_id', 'detector_element_id', 'binary_id', 'detector_element_key', 'array_id', 'id'} 346s Target dataname set: {'details', 'center_fast', 'array_section_id', 'scan_id', 'center_slow', 'detector_element_id', 'detector_id', 'binary_id', 'key', 'center_units', 'detector_element_key', 'array_id', 'id'} 346s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'binary_id', 'array_id'} 346s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 346s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 346s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 346s 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.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 346s Adding _diffrn_data_frame.key, found pre-existing names: [] 346s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s 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']} 346s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 346s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 346s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s 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']} 346s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 346s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 346s 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']} 346s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id'] 346s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 346s 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.binary_id']} 346s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id'] 346s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 346s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 348s 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.binary_id', '_diffrn_data_frame.array_id']}. 348s Fixing item order for ['_diffrn_data_frame.key'] 348s **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.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 348s Set _diffrn_data_frame.key to derived value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 348s CIF_CORE3.0.06 is a DDLm dictionary 348s Import mode All applied to following frames 348s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 348s TEMPL_ATTR1.4.08 is a DDLm dictionary 348s Import mode All applied to following frames 348s [] 348s Loopable cats:[] 348s Expansion list:{} 348s Expansion cat/obj values: {} 348s Keys for categories{} 348s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 348s COM_VAL1.4.05 is a DDLm dictionary 348s Import mode All applied to following frames 348s [] 348s Loopable cats:[] 348s Expansion list:{} 348s Expansion cat/obj values: {} 348s Keys for categories{} 348s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 349s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 349s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 349s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 349s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 349s Doing full dictionary initialisation 349s Target id: _atom_sites_cartn_transform.mat_32 349s Target id: atom_type 349s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 349s typelist = list() 349s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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 type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 349s if type not in typelist: 349s typelist = drel_runtime.aug_append(typelist,type) 349s 349s 349s 349s for type in copy(typelist): 349s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 349s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 349s 349s 349s 349s Target id: _diffrn_standard_refln.hkl 349s Found explicit loop category alias: d for diffrn_standard_refln 349s Target id: _geom_hbond.distance_da 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: _refine_ls.f_calc_precision 349s Target id: _model_site.type_symbol 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d1 = numpy.linalg.norm( v1) 349s 349s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 349s continue 349s 349s 349s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 349s 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_range3 = range(len(ciffile[__pycitems[0]])) 349s __loop_range3 = [a for a in __loop_range3 if a > j] 349s for k in __loop_range3: 349s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 349s continue 349s 349s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 349s 349s d2 = numpy.linalg.norm( v2) 349s 349s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 349s continue 349s 349s 349s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 349s 349s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 349s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 349s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 349s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 349s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _space_group_symop.seitz_matrix 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: _refln.b_calc 349s Target id: _atom_site.site_symmetry_multiplicity 349s Found explicit loop category alias: a for atom_site 349s Target id: _cell.reciprocal_orthogonal_matrix 349s Target id: _refln.f_squared_meas_su 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: _cell.volume 349s Found explicit loop category alias: c for cell 349s Target id: _atom_site_aniso.matrix_b 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: _refln.b_meas 349s Target id: _display_colour.rgb 349s Found explicit loop category alias: c for display_colour 349s Target id: _cell.reciprocal_length_a 349s Target id: _model_site.fract_xyz 349s Found explicit loop category alias: m for model_site 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _refine_diff.density_rms 349s Target id: _cell.reciprocal_metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _refln.phase_calc 349s Target id: _cell_measurement_refln.hkl 349s Found explicit loop category alias: c for cell_measurement_refln 349s Target id: _atom_sites_cartn_transform.mat_13 349s Target id: _model_site.radius_bond 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.convert_uiso_to_uij 349s Found explicit loop category alias: c for cell 349s Target id: _refine_diff.density_min 349s Target id: _reflns.limit_max 349s Found explicit loop category alias: t for reflns 349s Target id: _refln.f_calc 349s Target id: _model_site.adp_eigen_system 349s Target id: _refln.f_squared_calc 349s Target id: _refln.f_meas_su 349s Target id: _atom_sites_cartn_transform.mat_21 349s Target id: _diffrn_refln.hkl 349s Found explicit loop category alias: a for diffrn_refln 349s Target id: _refln.a_calc 349s Target id: _cell.orthogonal_matrix 349s Found explicit loop category alias: c for cell 349s Target id: _geom_bond.distance 349s Found explicit loop category alias: b for geom_bond 349s Found category used as item tag: subscribing 349s Set sub_subject to atom_site 349s Target id: _refln.f_meas 349s Target id: _atom_site.type_symbol 349s Target id: _refine_ls.r_factor_all 349s Target id: _diffrn_orient_matrix.ubij 349s Found explicit loop category alias: o for diffrn_orient_matrix 349s Target id: _diffrn_reflns_transf_matrix.tij 349s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 349s Target id: _atom_type.number_in_cell 349s Found explicit loop category alias: t for atom_type 349s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 349s Found explicit loop category alias: t for atom_sites_fract_transform 349s Target id: _cell.convert_uij_to_betaij 349s Found explicit loop category alias: c for cell 349s Target id: _refine_diff.density_max 349s Target id: _space_group_symop.t 349s Target id: _atom_site.fract_xyz 349s Found explicit loop category alias: a for atom_site 349s Target id: _atom_sites_fract_transform.matrix 349s Found explicit loop category alias: a for atom_sites_fract_transform 349s Target id: _refln.form_factor_table 349s Found explicit loop category alias: r for refln 349s Target id: _exptl_crystal.density_diffrn 349s Target id: _atom_site_aniso.type_symbol 349s Target id: _atom_site.cartn_xyz 349s Found explicit loop category alias: a for atom_site 349s Target id: _atom_type_scat.dispersion_real 349s Found explicit loop category alias: q for atom_type_scat 349s Target id: _atom_sites_cartn_transform.mat_11 349s Target id: _atom_sites_cartn_transform.mat_12 349s Target id: _cell.metric_tensor 349s Found explicit loop category alias: c for cell 349s Target id: _diffrn_orient_refln.hkl 349s Found explicit loop category alias: a for diffrn_orient_refln 349s Target id: _space_group_symop.id 349s Target id: _atom_sites_cartn_transform.mat_31 349s Target id: _diffrn_reflns.limit_min 349s Found explicit loop category alias: t for diffrn_reflns 349s Target id: _cell.vector_b 349s Target id: geom_torsion 349s Syntax error at position 1410, line 146935 token =, value = 349s Surrounding text: .atom_site_label_1 = m1.label 349s .atom_site_label_2 *= m2.label 349s .atom_site_label_3 = m3.label 349s 349s Syntax error in method for geom_torsion; leaving as is 349s ("", 'SyntaxError()') 349s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 349s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 349s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 349s tok = call_errorfunc(self.errorfunc, errtoken, self) 349s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 349s r = errorfunc(token) 349s ^^^^^^^^^^^^^^^^ 349s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 349s raise SyntaxError 349s None 349s Target id: _space_group.crystal_system 349s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 349s Found explicit loop category alias: r for refln 349s Target id: geom_bond 349s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 349s dmin = ciffile['_geom.bond_distance_min'] 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 349s Found explicit loop category alias: c for cell 349s Target id: _atom_sites_cartn_transform.mat_23 349s Target id: _model_site.cartn_xyz 349s Found explicit loop category alias: m for model_site 349s Target id: _atom_type_scat.hi_ang_fox_coeffs 349s Found explicit loop category alias: t for atom_type_scat 349s Target id: _atom_type_scat.dispersion 349s Found explicit loop category alias: s for atom_type_scat 349s Target id: _reflns.limit_min 349s Found explicit loop category alias: t for reflns 349s Target id: _exptl_crystal.f_000 349s Target id: geom_contact 349s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 __pi1 in __loop_range1: 349s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 349s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 349s 349s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 __pi2 in __loop_range2: 349s if ciffile["_model_site.symop"][__pi2]!='1_555': 349s continue 349s 349s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 349s 349s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 349s 349s label = ciffile["_model_site.label"][__pi2] 349s 349s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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_range3 = range(len(ciffile[__pycitems[0]])) 349s for ns in __loop_range3: 349s 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]) 349s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 349s tran = list( StarList([i,j,k])) 349s bxyz = drel_runtime.drel_add(axyz,tran) 349s 349s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 349s 349s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 349s 349s if dradc: 349s continue 349s 349s 349s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 349s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 349s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 349s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s 349s Target id: _exptl_crystal.colour 349s Target id: _cell.reciprocal_length_b 349s Target id: _space_group_symop.r 349s Target id: _atom_sites_cartn_transform.matrix 349s Target id: _atom_sites_cartn_transform.mat_22 349s Target id: _atom_type_scat.dispersion_imag 349s Found explicit loop category alias: q for atom_type_scat 349s Target id: _cell.vector_c 349s Target id: _cell.reciprocal_angle_beta 349s Found explicit loop category alias: c for cell 349s Target id: _cell.atomic_mass 349s Target id: _atom_site_aniso.matrix_u 349s Found explicit loop category alias: a for atom_site_aniso 349s Target id: _cell.reciprocal_vector_b 349s Found explicit loop category alias: c for cell 349s 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 }"] 349s 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 }'] 349s 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 }"] 349s 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 }"] 349s 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 }"] 349s 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 }'] 349s 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 }'] 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 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 WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 349s def SymLat (s,ciffile): 349s if s[0]==' ': 349s v = StarList([5,5,5]) 349s 349s else: 349s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 349s 349s SymLat = numpy.subtract(v,5) 349s 349s 349s return SymLat 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 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 'SeitzFromJones' (this is OK for category methods) 349s def SeitzFromJones (j,ciffile): 349s joneschrs = "123456xyz/,+- " 349s 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') 349s 349s axis = 0 349s 349s sign = 1 349s 349s inum = 0 349s 349s for i in range(0,numpy.subtract(len( j),1)+1,1): 349s c = j[i] 349s if c not in joneschrs: 349s print( 'illegal char in symmetry xyz') 349s 349s 349s if c==' ': 349s continue 349s 349s 349s if c==',': 349s axis = drel_runtime.aug_add(axis,1) 349s inum = 0 349s 349s sign = 1 349s 349s 349s elif c=='+': 349s sign = drel_runtime.drel_dot(+1,1) 349s 349s elif c=='-': 349s sign = drel_runtime.drel_dot(-1,1) 349s 349s elif c=='x': 349s s[axis,0] = sign 349s 349s elif c=='y': 349s s[axis,1] = sign 349s 349s elif c=='z': 349s s[axis,2] = sign 349s 349s else: 349s if inum==0: 349s m = int( c) 349s 349s if inum==1 and c!='/': 349s print( 'illegal num in symmetry xyz') 349s 349s 349s if inum==2: 349s n = int( c) 349s if n==5: 349s print( 'illegal translation in symmetry xyz') 349s 349s 349s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 349s 349s sign = 1 349s 349s 349s 349s inum = drel_runtime.aug_add(inum,1) 349s 349s 349s 349s 349s 349s SeitzFromJones = s 349s 349s 349s return SeitzFromJones 349s 349s demo_dic0.1.1 is a DDLm dictionary 349s Import mode All applied to following frames 349s [] 349s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 349s Expansion list:{} 349s Expansion cat/obj values: {} 349s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 349s Doing full dictionary initialisation 349s Target id: _diffrn_detector_monolithic_element.key 349s Target id: simple_data_axis 349s Set sub_subject to diffrn_scan 349s Set sub_subject to full_frame 349s Set sub_subject to diffrn_scan_simple 349s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 349s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 349s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 349s 349s frame_key = StarList([scan_id,one_frame_id]) 349s 349s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 349s 349s maxprec = 0 349s 349s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 349s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 349s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 349s precedence = ciffile["_array_structure_list.precedence"][__pi2] 349s 349s maxprec = max( StarList([maxprec,precedence])) 349s 349s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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_range3 = range(len(ciffile[__pycitems[0]])) 349s for __pi3 in __loop_range3: 349s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 349s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 349s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 349s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 349s 349s 349s 349s 349s 349s 349s 349s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 349s __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')]}) 349s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 349s 349s 349s 349s 349s Target id: array_data 349s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 349s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 349s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 349s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 349s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 349s 349s 349s 349s 349s Target id: _diffrn_scan_simple.axis_id 349s Found explicit loop category alias: dss for diffrn_scan_simple 349s Target id: _simple_array_axis.vector_convention2 349s Found explicit loop category alias: saa for simple_array_axis 349s Target id: _array_structure_list_axis.id 349s Target id: scan_array_data 349s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 349s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 349s 349s 349s 349s Target id: simple_array_axis 349s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 349s seen_sets = list() 349s seen_axes = list() 349s coupled_sets = list() 349s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 349s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 349s 349s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 349s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 349s 349s else: 349s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 349s 349s 349s 349s coupled_axes = list() 349s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 349s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 349s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 349s 349s 349s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 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['_axis.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 __pi2 in __loop_range2: 349s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 349s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 349s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 349s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 349s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 349s 349s 349s 349s 349s Target id: _diffrn_scan_frame.key 349s Target id: _array_structure_list.id 349s Target id: _axis.vector[3] 349s Target id: _scan_array_data.array_data 349s Found explicit loop category alias: sad for scan_array_data 349s Set sub_subject to diffrn_scan 349s Set sub_subject to diffrn_scan_frame 349s Set sub_subject to full_frame 349s Set sub_subject to array_data 349s Target id: _diffrn_scan_simple_frames.id 349s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 349s Target id: _diffrn_scan.frame_id_start 349s Found explicit loop category alias: ds for diffrn_scan 349s Target id: _full_frame.frame_id 349s Target id: _diffrn_detector.number_of_elements 349s Found explicit loop category alias: dd for diffrn_detector 349s Target id: diffrn_scan_frame 349s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 349s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 349s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 349s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 349s 349s 349s 349s Target id: _axis.offset_convention2 349s Target id: _axis.vector[1] 349s Target id: _axis.vector 349s Target id: _axis.vector_convention2 349s Target id: _diffrn_data_frame.key 349s Found explicit loop category alias: ddf for diffrn_data_frame 349s Target id: _full_frame.id 349s Target id: _diffrn_scan.number_of_detectors 349s Target id: _axis.key 349s Target id: _axis.vector[2] 349s Target id: diffrn_scan_simple_frames 349s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 349s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 349s for __pi1 in __loop_range1: 349s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 349s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 349s __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)]]}) 349s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 349s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 349s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 349s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 349s __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))])]}) 349s 349s 349s 350s 350s Target id: _diffrn_scan_axis.key 350s Target id: _simple_array_axis.offset_convention2 350s Found explicit loop category alias: saa for simple_array_axis 350s Target id: _axis.offset 350s Target id: _diffrn_scan.number_of_scanned_axes 350s Found explicit loop category alias: ds for diffrn_scan 350s Target id: _diffrn_detector_element.key 350s Target id: _diffrn_data_frame.detector_element_key 350s Target id: _full_frame.scan_id 350s All recursive calls will set allow_defaults to False 350s Recursion watch: call stack: ['_diffrn_data_frame.binary_id'] 350s Aliases for _diffrn_data_frame.binary_id: [] 350s **Now populating category diffrn_data_frame from pulled-back category ['full_frame'] 350s Using _full_frame.id to populate _diffrn_data_frame.key 350s _full_frame.id: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 350s Source dataname set: {'frame_id', 'scan_id', 'detector_element_id', 'binary_id', 'detector_element_key', 'array_id', 'id'} 350s Target dataname set: {'details', 'center_fast', 'array_section_id', 'scan_id', 'center_slow', 'detector_element_id', 'detector_id', 'binary_id', 'key', 'center_units', 'detector_element_key', 'array_id', 'id'} 350s Projecting through following datanames from full_frame to diffrn_data_frame{'scan_id', 'detector_element_id', 'binary_id', 'array_id'} 350s _full_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 350s _full_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 350s _full_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 350s _full_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 350s 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.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 350s Adding _diffrn_data_frame.key, found pre-existing names: [] 350s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 350s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 350s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 350s 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']} 350s Adding _diffrn_data_frame.scan_id, found pre-existing names: ['_diffrn_data_frame.key'] 350s _diffrn_data_frame.key: is_value False provide_value False value [['SCAN1', 'FRAME1'], ['SCAN1', 'Frame2'], ['SCAN1', 'Frame3'], ['SCAN1', 'Frame4'], ['SCAN1', 'Frame5']] 350s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 350s 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']}. 350s Adding _diffrn_data_frame.detector_element_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key'] 350s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 350s _diffrn_data_frame.detector_element_id: is_value False provide_value False value ['ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1', 'ELEMENT1'] 350s 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']} 350s Adding _diffrn_data_frame.binary_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.detector_element_id'] 350s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 350s _diffrn_data_frame.binary_id: is_value False provide_value False value ['1', '2', '3', '4', '5'] 350s 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.binary_id']} 350s Adding _diffrn_data_frame.array_id, found pre-existing names: ['_diffrn_data_frame.scan_id', '_diffrn_data_frame.key', '_diffrn_data_frame.binary_id', '_diffrn_data_frame.detector_element_id'] 350s _diffrn_data_frame.scan_id: is_value False provide_value False value ['SCAN1', 'SCAN1', 'SCAN1', 'SCAN1', 'SCAN1'] 350s _diffrn_data_frame.array_id: is_value False provide_value False value ['image_1', 'image_1', 'image_1', 'image_1', 'image_1'] 352s 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.binary_id', '_diffrn_data_frame.array_id']} 352s Fixing item order for ['_diffrn_data_frame.key'] 352s **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.binary_id': ['1', '2', '3', '4', '5'], '_diffrn_data_frame.array_id': ['image_1', 'image_1', 'image_1', 'image_1', 'image_1']} 352s Set _diffrn_data_frame.binary_id to derived value ['1', '2', '3', '4', '5'] 352s CIF_CORE3.0.06 is a DDLm dictionary 352s Import mode All applied to following frames 352s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 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.wa25b8/build.hN4/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.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 352s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 352s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 352s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 352s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 352s Doing full dictionary initialisation 352s Target id: _atom_sites_cartn_transform.mat_32 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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: _diffrn_standard_refln.hkl 352s Found explicit loop category alias: d for diffrn_standard_refln 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: _refine_ls.f_calc_precision 352s Target id: _model_site.type_symbol 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_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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 rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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: _space_group_symop.seitz_matrix 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: _refln.b_calc 352s Target id: _atom_site.site_symmetry_multiplicity 352s Found explicit loop category alias: a for atom_site 352s Target id: _cell.reciprocal_orthogonal_matrix 352s Target id: _refln.f_squared_meas_su 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: _cell.volume 352s Found explicit loop category alias: c for cell 352s Target id: _atom_site_aniso.matrix_b 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _refln.b_meas 352s Target id: _display_colour.rgb 352s Found explicit loop category alias: c for display_colour 352s Target id: _cell.reciprocal_length_a 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: _refine_diff.density_rms 352s Target id: _cell.reciprocal_metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _refln.phase_calc 352s Target id: _cell_measurement_refln.hkl 352s Found explicit loop category alias: c for cell_measurement_refln 352s Target id: _atom_sites_cartn_transform.mat_13 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: _cell.convert_uiso_to_uij 352s Found explicit loop category alias: c for cell 352s Target id: _refine_diff.density_min 352s Target id: _reflns.limit_max 352s Found explicit loop category alias: t for reflns 352s Target id: _refln.f_calc 352s Target id: _model_site.adp_eigen_system 352s Target id: _refln.f_squared_calc 352s Target id: _refln.f_meas_su 352s Target id: _atom_sites_cartn_transform.mat_21 352s Target id: _diffrn_refln.hkl 352s Found explicit loop category alias: a for diffrn_refln 352s Target id: _refln.a_calc 352s Target id: _cell.orthogonal_matrix 352s Found explicit loop category alias: c for cell 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: _refln.f_meas 352s Target id: _atom_site.type_symbol 352s Target id: _refine_ls.r_factor_all 352s Target id: _diffrn_orient_matrix.ubij 352s Found explicit loop category alias: o for diffrn_orient_matrix 352s Target id: _diffrn_reflns_transf_matrix.tij 352s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 352s Target id: _atom_type.number_in_cell 352s Found explicit loop category alias: t for atom_type 352s Target id: _refln.f_squared_meas 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: _atom_type.key 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: _atom_sites_fract_transform.vector 352s Found explicit loop category alias: t for atom_sites_fract_transform 352s Target id: _cell.convert_uij_to_betaij 352s Found explicit loop category alias: c for cell 352s Target id: _refine_diff.density_max 352s Target id: _space_group_symop.t 352s Target id: _atom_site.fract_xyz 352s Found explicit loop category alias: a for 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: _refln.form_factor_table 352s Found explicit loop category alias: r for refln 352s Target id: _exptl_crystal.density_diffrn 352s Target id: _atom_site_aniso.type_symbol 352s Target id: _atom_site.cartn_xyz 352s Found explicit loop category alias: a for atom_site 352s Target id: _atom_type_scat.dispersion_real 352s Found explicit loop category alias: q for atom_type_scat 352s Target id: _atom_sites_cartn_transform.mat_11 352s Target id: _atom_sites_cartn_transform.mat_12 352s Target id: _cell.metric_tensor 352s Found explicit loop category alias: c for cell 352s Target id: _diffrn_orient_refln.hkl 352s Found explicit loop category alias: a for diffrn_orient_refln 352s Target id: _space_group_symop.id 352s Target id: _atom_sites_cartn_transform.mat_31 352s Target id: _diffrn_reflns.limit_min 352s Found explicit loop category alias: t for diffrn_reflns 352s Target id: _cell.vector_b 352s Target id: geom_torsion 352s Syntax error at position 1410, line 153656 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: _space_group.crystal_system 352s Target id: _atom_type.radius_contact 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: _refln.sin_theta_over_lambda 352s Found explicit loop category alias: r for refln 352s Target id: geom_bond 352s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 352s dmin = ciffile['_geom.bond_distance_min'] 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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 rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 352s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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_angle_alpha 352s Found explicit loop category alias: c for cell 352s Target id: _atom_sites_cartn_transform.mat_23 352s Target id: _model_site.cartn_xyz 352s Found explicit loop category alias: m for model_site 352s Target id: _atom_type_scat.hi_ang_fox_coeffs 352s Found explicit loop category alias: t for atom_type_scat 352s Target id: _atom_type_scat.dispersion 352s Found explicit loop category alias: s for atom_type_scat 352s Target id: _reflns.limit_min 352s Found explicit loop category alias: t for reflns 352s Target id: _exptl_crystal.f_000 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 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.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_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: _exptl_crystal.colour 352s Target id: _cell.reciprocal_length_b 352s Target id: _space_group_symop.r 352s Target id: _atom_sites_cartn_transform.matrix 352s Target id: _atom_sites_cartn_transform.mat_22 352s Target id: _atom_type_scat.dispersion_imag 352s Found explicit loop category alias: q for atom_type_scat 352s Target id: _cell.vector_c 352s Target id: _cell.reciprocal_angle_beta 352s Found explicit loop category alias: c for cell 352s Target id: _cell.atomic_mass 352s Target id: _atom_site_aniso.matrix_u 352s Found explicit loop category alias: a for atom_site_aniso 352s Target id: _cell.reciprocal_vector_b 352s Found explicit loop category alias: c for cell 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 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 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 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 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 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 WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 352s def SymKey (s,ciffile): 352s if s=='.': 352s n = 1 352s 352s else: 352s n = int( s[0]) 352s 352s SymKey = n 352s 352s 352s return SymKey 352s 352s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 352s def Closest (v,w,ciffile): 352s d = numpy.subtract(v,w) 352s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 352s 352s Closest = list( [drel_runtime.drel_add(v,t),t]) 352s 352s 352s return Closest 352s 352s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 352s def Symop (n,t,ciffile): 352s d = drel_runtime.drel_add(t,5) 352s 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])) 352s 352s 352s return Symop 352s 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 'AtomType' (this is OK for category methods) 352s def AtomType (s,ciffile): 352s m = len( s) 352s n = 1 352s 352s if m>1 and s[1] not in '0123456789': 352s n = 2 352s 352s 352s if m>2 and s[2] in '+-': 352s n = 3 352s 352s 352s if m>3 and s[3] in '+-': 352s n = 4 352s 352s 352s AtomType = s[0:n] 352s 352s 352s return AtomType 352s 352s Set sub_subject to space_group_symop 352s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 352s def SymEquiv (c,x,ciffile): 352s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 352s 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)) 352s 352s 352s return SymEquiv 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 352s 352s _chemical_formula.sum: is_value False provide_value False value 'C7 H6 O3' 352s _chemical_formula.weight: is_value False provide_value False value '132.07' 352s _cell.length_a: is_value False provide_value False value '11.520(12)' 352s _cell.length_b: is_value False provide_value False value '11.210(11)' 352s _cell.length_c: is_value False provide_value False value '4.920(5)' 352s _cell.angle_alpha: is_value False provide_value False value '90.00000' 352s _cell.angle_beta: is_value False provide_value False value '90.8331(5)' 352s _cell.angle_gamma: is_value False provide_value False value '90.00000' 353s _cell.volume: is_value False provide_value False value '635.3' 353s _cell.formula_units_z: is_value False provide_value False value '4' 353s _exptl_crystal.density_diffrn: is_value False provide_value False value '1.444' 353s _exptl_crystal.density_meas: is_value False provide_value False value '1.234' 353s _diffrn_radiation.type: is_value False provide_value False value 'Cu K\\a' 353s _diffrn_radiation_wavelength.id: is_value False provide_value False value ['lambda1'] 353s _diffrn_radiation_wavelength.value: is_value False provide_value False value ['1.5418'] 353s _atom_type.symbol: is_value False provide_value False value ['O', 'C', 'H'] 353s _atom_type.oxidation_number: is_value False provide_value False value ['0', '0', '0'] 353s _atom_type.atomic_mass: is_value False provide_value False value ['15.999', '12.011', '1.008'] 353s _atom_type.number_in_cell: is_value False provide_value False value ['12', '28', '24'] 353s _atom_type_scat.symbol: is_value False provide_value False value ['O', 'C', 'H'] 353s _atom_type_scat.dispersion_real: is_value False provide_value False value ['.047', '.017', '0'] 353s _atom_type_scat.dispersion_imag: is_value False provide_value False value ['.032', '.009', '0'] 353s _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'] 353s _atom_site.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _atom_site.adp_type: is_value False provide_value False value ['Uani', 'Uiso', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani', 'Uani'] 353s _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'] 353s _atom_site_aniso.label: is_value False provide_value False value ['o1', 'o2', 'o3', 'c1', 'c2', 'c3', 'c4', 'c5', 'c6', 'c7'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _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)'] 353s _model_site.adp_eigen_system: is_value False provide_value False value ['?', '?'] 353s _refln.index_h: is_value False provide_value False value ['0', '0', '1'] 353s _refln.index_k: is_value False provide_value False value ['0', '1', '1'] 353s _refln.index_l: is_value False provide_value False value ['3', '1', '1'] 353s _refln.f_meas: is_value False provide_value False value ['26.557', '33.109', '9.008'] 353s 353s _chemical_formula.sum 'C7 H6 O3' 353s _chemical_formula.weight 132.07 353s _symmetry.cell_setting monoclinic 353s _symmetry.space_group_name_H_M P_1_21/a_1 353s _symmetry_space_group_name_Hall -p_2yab 353s loop_ 353s _symmetry_equiv.pos_as_xyz 353s '+x,+y,+z' 353s '1/2-x,1/2+y,-z' 353s '-x,-y,-z' 353s '1/2+x,1/2-y,+z' 353s _cell.length_a 11.520(12) 353s _cell.length_b 11.210(11) 353s _cell.length_c 4.920(5) 353s _cell.angle_alpha 90.00000 353s _cell.angle_beta 90.8331(5) 353s _cell.angle_gamma 90.00000 353s _cell.volume 635.3 353s _cell.formula_units_Z 4 353s _exptl_crystal.density_diffrn 1.444 353s _exptl_crystal.density_meas 1.234 353s _diffrn_radiation.type 'Cu K\a' 353s loop_ 353s _diffrn_radiation_wavelength.id 353s _diffrn_radiation_wavelength.value 353s lambda1 1.5418 353s loop_ 353s _atom_type.symbol 353s _atom_type.oxidation_number 353s _atom_type.atomic_mass 353s _atom_type.number_in_cell 353s O 0 15.999 12 353s C 0 12.011 28 353s H 0 1.008 24 353s loop_ 353s _atom_type_scat.symbol 353s _atom_type_scat.dispersion_real 353s _atom_type_scat.dispersion_imag 353s _atom_type_scat.source 353s O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1' 353s C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1' 353s H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' 353s loop_ 353s _atom_site.label 353s _atom_site.fract_x 353s _atom_site.fract_y 353s _atom_site.fract_z 353s _atom_site.U_iso_or_equiv 353s _atom_site.adp_type 353s _atom_site.occupancy 353s o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000 353s o2 .4009(5) .5162(5) .2290(11) .033(3) Uiso 1.00000 353s o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000 353s c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000 353s c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000 353s c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000 353s c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000 353s c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000 353s c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000 353s c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000 353s loop_ 353s _atom_site_aniso.label 353s _atom_site_aniso.U_11 353s _atom_site_aniso.U_22 353s _atom_site_aniso.U_33 353s _atom_site_aniso.U_12 353s _atom_site_aniso.U_13 353s _atom_site_aniso.U_23 353s o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2) 353s o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2) 353s o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3) 353s c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3) 353s c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3) 353s c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4) 353s c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4) 353s c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4) 353s c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4) 353s c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3) 353s loop_ 353s _model_site.id 353s _model_site.adp_eigen_system 353s [o1 1_555] ? 353s [o2 1_555] ? 353s loop_ 353s _refln.index_h 353s _refln.index_k 353s _refln.index_l 353s _refln.F_meas 353s _refln.F_calc_xtal 353s 0 0 3 26.557 23.993 353s 0 1 1 33.109 32.058 353s 1 1 1 9.008 6.604 353s CIF_CORE3.0.06 is a DDLm dictionary 353s Import mode All applied to following frames 354s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 354s TEMPL_ATTR1.4.08 is a DDLm dictionary 354s Import mode All applied to following frames 354s [] 354s Loopable cats:[] 354s Expansion list:{} 354s Expansion cat/obj values: {} 354s Keys for categories{} 354s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 354s COM_VAL1.4.05 is a DDLm dictionary 354s Import mode All applied to following frames 354s [] 354s Loopable cats:[] 354s Expansion list:{} 354s Expansion cat/obj values: {} 354s Keys for categories{} 354s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 354s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 354s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 354s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 354s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 354s Doing full dictionary initialisation 354s Target id: _atom_sites_cartn_transform.mat_32 354s Target id: atom_type 354s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 354s typelist = list() 354s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_atom_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 354s if type not in typelist: 354s typelist = drel_runtime.aug_append(typelist,type) 354s 354s 354s 354s for type in copy(typelist): 354s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 354s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 354s 354s 354s 354s Target id: _diffrn_standard_refln.hkl 354s Found explicit loop category alias: d for diffrn_standard_refln 354s Target id: _geom_hbond.distance_da 354s Found explicit loop category alias: g for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _refine_ls.f_calc_precision 354s Target id: _model_site.type_symbol 354s Target id: model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 354s atomlist = list() 354s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_atom_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 354s 354s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 354s 354s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 354s 354s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 354s 354s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 354s 354s 354s molelist = list() 354s dmin = ciffile['_geom.bond_distance_min'] 354s m = 0 354s n = 0 354s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 354s if m1!=0: 354s continue 354s 354s m = drel_runtime.aug_add(m,1) 354s 354s n = drel_runtime.aug_add(n,1) 354s 354s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 354s 354s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 354s 354s while True: 354s connect = "no" 354s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 354s if m2!=m: 354s continue 354s 354s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 354s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_space_group_symop.id'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for ns in __loop_range2: 354s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 354s bxyz,tran = Closest( axyz,a2,ciffile) 354s 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 354s 354s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 354s 354s if d>dmin and d %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for i in __loop_range1: 354s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for j in __loop_range2: 354s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 354s continue 354s 354s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 354s 354s d1 = numpy.linalg.norm( v1) 354s 354s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 354s continue 354s 354s 354s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 354s 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range3 = range(len(ciffile[__pycitems[0]])) 354s __loop_range3 = [a for a in __loop_range3 if a > j] 354s for k in __loop_range3: 354s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 354s continue 354s 354s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 354s 354s d2 = numpy.linalg.norm( v2) 354s 354s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 354s continue 354s 354s 354s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 354s 354s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 354s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 354s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 354s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 354s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 354s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 354s 354s 354s 354s 354s 354s 354s 354s 354s Target id: _space_group_symop.seitz_matrix 354s Target id: _model_site.radius_contact 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Target id: _refln.b_calc 354s Target id: _atom_site.site_symmetry_multiplicity 354s Found explicit loop category alias: a for atom_site 354s Target id: _cell.reciprocal_orthogonal_matrix 354s Target id: _refln.f_squared_meas_su 354s Target id: _geom_hbond.distance_dh 354s Found explicit loop category alias: g for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _cell.volume 354s Found explicit loop category alias: c for cell 354s Target id: _atom_site_aniso.matrix_b 354s Found explicit loop category alias: a for atom_site_aniso 354s Target id: _refln.b_meas 354s Target id: _display_colour.rgb 354s Found explicit loop category alias: c for display_colour 354s Target id: _cell.reciprocal_length_a 354s Target id: _model_site.fract_xyz 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _refine_diff.density_rms 354s Target id: _cell.reciprocal_metric_tensor 354s Found explicit loop category alias: c for cell 354s Target id: _refln.phase_calc 354s Target id: _cell_measurement_refln.hkl 354s Found explicit loop category alias: c for cell_measurement_refln 354s Target id: _atom_sites_cartn_transform.mat_13 354s Target id: _model_site.radius_bond 354s Found explicit loop category alias: m for model_site 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type 354s Target id: _cell.convert_uiso_to_uij 354s Found explicit loop category alias: c for cell 354s Target id: _refine_diff.density_min 354s Target id: _reflns.limit_max 354s Found explicit loop category alias: t for reflns 354s Target id: _refln.f_calc 354s Target id: _model_site.adp_eigen_system 354s Target id: _refln.f_squared_calc 354s Target id: _refln.f_meas_su 354s Target id: _atom_sites_cartn_transform.mat_21 354s Target id: _diffrn_refln.hkl 354s Found explicit loop category alias: a for diffrn_refln 354s Target id: _refln.a_calc 354s Target id: _cell.orthogonal_matrix 354s Found explicit loop category alias: c for cell 354s Target id: _geom_bond.distance 354s Found explicit loop category alias: b for geom_bond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _refln.f_meas 354s Target id: _atom_site.type_symbol 354s Target id: _refine_ls.r_factor_all 354s Target id: _diffrn_orient_matrix.ubij 354s Found explicit loop category alias: o for diffrn_orient_matrix 354s Target id: _diffrn_reflns_transf_matrix.tij 354s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 354s Target id: _atom_type.number_in_cell 354s Found explicit loop category alias: t for atom_type 354s Target id: _refln.f_squared_meas 354s Target id: _geom_contact.distance 354s Found explicit loop category alias: c for geom_contact 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _atom_type.key 354s Target id: _refln.f_complex 354s Found explicit loop category alias: r for refln 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_type_scat 354s Target id: _atom_sites_fract_transform.vector 354s Found explicit loop category alias: t for atom_sites_fract_transform 354s Target id: _cell.convert_uij_to_betaij 354s Found explicit loop category alias: c for cell 354s Target id: _refine_diff.density_max 354s Target id: _space_group_symop.t 354s Target id: _atom_site.fract_xyz 354s Found explicit loop category alias: a for atom_site 354s Target id: _atom_sites_fract_transform.matrix 354s Found explicit loop category alias: a for atom_sites_fract_transform 354s Target id: _refln.form_factor_table 354s Found explicit loop category alias: r for refln 354s Target id: _exptl_crystal.density_diffrn 354s Target id: _atom_site_aniso.type_symbol 354s Target id: _atom_site.cartn_xyz 354s Found explicit loop category alias: a for atom_site 354s Target id: _atom_type_scat.dispersion_real 354s Found explicit loop category alias: q for atom_type_scat 354s Target id: _atom_sites_cartn_transform.mat_11 354s Target id: _atom_sites_cartn_transform.mat_12 354s Target id: _cell.metric_tensor 354s Found explicit loop category alias: c for cell 354s Target id: _diffrn_orient_refln.hkl 354s Found explicit loop category alias: a for diffrn_orient_refln 354s Target id: _space_group_symop.id 354s Target id: _atom_sites_cartn_transform.mat_31 354s Target id: _diffrn_reflns.limit_min 354s Found explicit loop category alias: t for diffrn_reflns 354s Target id: _cell.vector_b 354s Target id: geom_torsion 354s Syntax error at position 1410, line 159710 token =, value = 354s Surrounding text: .atom_site_label_1 = m1.label 354s .atom_site_label_2 *= m2.label 354s .atom_site_label_3 = m3.label 354s 354s Syntax error in method for geom_torsion; leaving as is 354s ("", 'SyntaxError()') 354s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 354s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 354s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 354s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 354s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 354s tok = call_errorfunc(self.errorfunc, errtoken, self) 354s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 354s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 354s r = errorfunc(token) 354s ^^^^^^^^^^^^^^^^ 354s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 354s raise SyntaxError 354s None 354s Target id: _space_group.crystal_system 354s Target id: _atom_type.radius_contact 354s Target id: _geom_hbond.angle_dha 354s Found explicit loop category alias: a for geom_hbond 354s Found category used as item tag: subscribing 354s Set sub_subject to atom_site 354s Target id: _refln.sin_theta_over_lambda 354s Found explicit loop category alias: r for refln 354s Target id: geom_bond 354s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 354s dmin = ciffile['_geom.bond_distance_min'] 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for i in __loop_range1: 354s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for j in __loop_range2: 354s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 354s continue 354s 354s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 354s 354s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 354s continue 354s 354s 354s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 354s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 354s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 354s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 354s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 354s 354s 354s 354s 354s 354s 354s Target id: _cell.reciprocal_angle_alpha 354s Found explicit loop category alias: c for cell 354s Target id: _atom_sites_cartn_transform.mat_23 354s Target id: _model_site.cartn_xyz 354s Found explicit loop category alias: m for model_site 354s Target id: _atom_type_scat.hi_ang_fox_coeffs 354s Found explicit loop category alias: t for atom_type_scat 354s Target id: _atom_type_scat.dispersion 354s Found explicit loop category alias: s for atom_type_scat 354s Target id: _reflns.limit_min 354s Found explicit loop category alias: t for reflns 354s Target id: _exptl_crystal.f_000 354s Target id: geom_contact 354s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range1 = range(len(ciffile[__pycitems[0]])) 354s for __pi1 in __loop_range1: 354s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 354s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 354s 354s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_model_site.label'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range2 = range(len(ciffile[__pycitems[0]])) 354s for __pi2 in __loop_range2: 354s if ciffile["_model_site.symop"][__pi2]!='1_555': 354s continue 354s 354s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 354s 354s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 354s 354s label = ciffile["_model_site.label"][__pi2] 354s 354s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 354s print('names in cat = %s' % repr(__pyallitems)) 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('names in cat -> %s' % repr(__pycitems)) 354s if len(__pycitems)==0: 354s __pydummy = ciffile['_space_group_symop.id'] 354s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 354s print('After category creation, names in cat ->' + repr(__pycitems)) 354s 354s __loop_range3 = range(len(ciffile[__pycitems[0]])) 354s for ns in __loop_range3: 354s 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]) 354s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 354s tran = list( StarList([i,j,k])) 354s bxyz = drel_runtime.drel_add(axyz,tran) 354s 354s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 354s 354s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 354s 354s if dradc: 354s continue 354s 354s 354s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 354s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 354s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 354s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 354s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s 354s Target id: _exptl_crystal.colour 354s Target id: _cell.reciprocal_length_b 354s Target id: _space_group_symop.r 354s Target id: _atom_sites_cartn_transform.matrix 354s Target id: _atom_sites_cartn_transform.mat_22 354s Target id: _atom_type_scat.dispersion_imag 354s Found explicit loop category alias: q for atom_type_scat 354s Target id: _cell.vector_c 354s Target id: _cell.reciprocal_angle_beta 354s Found explicit loop category alias: c for cell 354s Target id: _cell.atomic_mass 354s Target id: _atom_site_aniso.matrix_u 354s Found explicit loop category alias: a for atom_site_aniso 354s Target id: _cell.reciprocal_vector_b 354s Found explicit loop category alias: c for cell 354s 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 }"] 354s 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 }'] 354s 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 }"] 354s 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 }"] 354s 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 }"] 354s 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 }'] 355s 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 }'] 355s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 355s def SymKey (s,ciffile): 355s if s=='.': 355s n = 1 355s 355s else: 355s n = int( s[0]) 355s 355s SymKey = n 355s 355s 355s return SymKey 355s 355s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 355s def Closest (v,w,ciffile): 355s d = numpy.subtract(v,w) 355s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 355s 355s Closest = list( [drel_runtime.drel_add(v,t),t]) 355s 355s 355s return Closest 355s 355s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 355s def Symop (n,t,ciffile): 355s d = drel_runtime.drel_add(t,5) 355s 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])) 355s 355s 355s return Symop 355s 355s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 355s def SymLat (s,ciffile): 355s if s[0]==' ': 355s v = StarList([5,5,5]) 355s 355s else: 355s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 355s 355s SymLat = numpy.subtract(v,5) 355s 355s 355s return SymLat 355s 355s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 355s def AtomType (s,ciffile): 355s m = len( s) 355s n = 1 355s 355s if m>1 and s[1] not in '0123456789': 355s n = 2 355s 355s 355s if m>2 and s[2] in '+-': 355s n = 3 355s 355s 355s if m>3 and s[3] in '+-': 355s n = 4 355s 355s 355s AtomType = s[0:n] 355s 355s 355s return AtomType 355s 355s Set sub_subject to space_group_symop 355s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 355s def SymEquiv (c,x,ciffile): 355s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 355s 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)) 355s 355s 355s return SymEquiv 355s 355s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 355s def SeitzFromJones (j,ciffile): 355s joneschrs = "123456xyz/,+- " 355s 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') 355s 355s axis = 0 355s 355s sign = 1 355s 355s inum = 0 355s 355s for i in range(0,numpy.subtract(len( j),1)+1,1): 355s c = j[i] 355s if c not in joneschrs: 355s print( 'illegal char in symmetry xyz') 355s 355s 355s if c==' ': 355s continue 355s 355s 355s if c==',': 355s axis = drel_runtime.aug_add(axis,1) 355s inum = 0 355s 355s sign = 1 355s 355s 355s elif c=='+': 355s sign = drel_runtime.drel_dot(+1,1) 355s 355s elif c=='-': 355s sign = drel_runtime.drel_dot(-1,1) 355s 355s elif c=='x': 355s s[axis,0] = sign 355s 355s elif c=='y': 355s s[axis,1] = sign 355s 355s elif c=='z': 355s s[axis,2] = sign 355s 355s else: 355s if inum==0: 355s m = int( c) 355s 355s if inum==1 and c!='/': 355s print( 'illegal num in symmetry xyz') 355s 355s 355s if inum==2: 355s n = int( c) 355s if n==5: 355s print( 'illegal translation in symmetry xyz') 355s 355s 355s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 355s 355s sign = 1 355s 355s 355s 355s inum = drel_runtime.aug_add(inum,1) 355s 355s 355s 355s 355s 355s SeitzFromJones = s 355s 355s 355s return SeitzFromJones 355s 355s demo_dic0.1.1 is a DDLm dictionary 355s Import mode All applied to following frames 355s [] 355s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 355s Expansion list:{} 355s Expansion cat/obj values: {} 355s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 355s Doing full dictionary initialisation 355s Target id: _diffrn_detector_monolithic_element.key 355s Target id: simple_data_axis 355s Set sub_subject to diffrn_scan 355s Set sub_subject to full_frame 355s Set sub_subject to diffrn_scan_simple 355s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 355s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 355s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 355s 355s frame_key = StarList([scan_id,one_frame_id]) 355s 355s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 355s 355s maxprec = 0 355s 355s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 355s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 355s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 355s precedence = ciffile["_array_structure_list.precedence"][__pi2] 355s 355s maxprec = max( StarList([maxprec,precedence])) 355s 355s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 355s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 355s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 355s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 355s 355s 355s 355s 355s 355s 355s 355s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 355s __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')]}) 355s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 355s 355s 355s 355s 355s Target id: array_data 355s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 355s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 355s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 355s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 355s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 355s 355s 355s 355s 355s Target id: _diffrn_scan_simple.axis_id 355s Found explicit loop category alias: dss for diffrn_scan_simple 355s Target id: _simple_array_axis.vector_convention2 355s Found explicit loop category alias: saa for simple_array_axis 355s Target id: _array_structure_list_axis.id 355s Target id: scan_array_data 355s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 355s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 355s 355s 355s 355s Target id: simple_array_axis 355s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 355s seen_sets = list() 355s seen_axes = list() 355s coupled_sets = list() 355s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 355s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 355s 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 355s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 355s 355s else: 355s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 355s 355s 355s 355s coupled_axes = list() 355s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 355s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 355s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 355s 355s 355s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 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['_axis.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 __pi2 in __loop_range2: 355s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 355s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 355s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 355s 355s 355s 355s 355s Target id: _diffrn_scan_frame.key 355s Target id: _array_structure_list.id 355s Target id: _axis.vector[3] 355s Target id: _scan_array_data.array_data 355s Found explicit loop category alias: sad for scan_array_data 355s Set sub_subject to diffrn_scan 355s Set sub_subject to diffrn_scan_frame 355s Set sub_subject to full_frame 355s Set sub_subject to array_data 355s Target id: _diffrn_scan_simple_frames.id 355s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 355s Target id: _diffrn_scan.frame_id_start 355s Found explicit loop category alias: ds for diffrn_scan 355s Target id: _full_frame.frame_id 355s Target id: _diffrn_detector.number_of_elements 355s Found explicit loop category alias: dd for diffrn_detector 355s Target id: diffrn_scan_frame 355s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 355s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 355s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 355s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 355s 355s 355s 355s Target id: _axis.offset_convention2 355s Target id: _axis.vector[1] 355s Target id: _axis.vector 355s Target id: _axis.vector_convention2 355s Target id: _diffrn_data_frame.key 355s Found explicit loop category alias: ddf for diffrn_data_frame 355s Target id: _full_frame.id 355s Target id: _diffrn_scan.number_of_detectors 355s Target id: _axis.key 355s Target id: _axis.vector[2] 355s Target id: diffrn_scan_simple_frames 355s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 355s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 355s for __pi1 in __loop_range1: 355s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 355s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 355s __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)]]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 355s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 355s __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))])]}) 355s 355s 355s 355s 355s Target id: _diffrn_scan_axis.key 355s Target id: _simple_array_axis.offset_convention2 355s Found explicit loop category alias: saa for simple_array_axis 355s Target id: _axis.offset 355s Target id: _diffrn_scan.number_of_scanned_axes 355s Found explicit loop category alias: ds for diffrn_scan 355s Target id: _diffrn_detector_element.key 355s Target id: _diffrn_data_frame.detector_element_key 355s Target id: _full_frame.scan_id 355s All recursive calls will set allow_defaults to False 355s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key'] 355s Aliases for _diffrn_detector_monolithic_element.key: [] 355s **Now constructing category diffrn_detector_monolithic_element using DDLm attributes** 355s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id'] 355s Aliases for _diffrn_detector_monolithic.id: [] 355s **Now constructing category diffrn_detector_monolithic using DDLm attributes** 355s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic.id', '_diffrn_detector.number_of_elements'] 355s Aliases for _diffrn_detector.number_of_elements: [] 355s Executing function for _diffrn_detector.number_of_elements: 355s _diffrn_detector.id: is_value False provide_value True value ['ADSCQ210-SN457'] 355s Function passed variables 'adscq210-sn457' 355s names in cat = {'_diffrn_detector_element.reference_center_fast', '_diffrn_detector_element.key', '_diffrn_detector_element.id', '_diffrn_detector_element.reference_center_units', '_diffrn_detector_element.detector_id', '_diffrn_detector_element.reference_center_slow'} 355s names in cat -> ['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id'] 355s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 355s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 355s Adding _diffrn_detector.number_of_elements, found pre-existing names: ['_diffrn_detector.type', '_diffrn_detector.layer_thickness', '_diffrn_detector.id', '_diffrn_detector.diffrn_id', '_diffrn_detector.number_of_axes'] 355s _diffrn_detector.type: is_value False provide_value False value ['ADSC QUANTUM210'] 355s _diffrn_detector.number_of_elements: is_value True provide_value False value [1] 355s Turning [1] into string 355s 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']} 355s Set _diffrn_detector.number_of_elements to derived value [1] 355s _diffrn_detector.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s Source dataname set: {'gain_setting', 'make', 'layer_thickness', 'description', 'number_of_elements', 'number_of_axes', 'diffrn_id', 'id'} 355s Target dataname set: {'id'} 355s Projecting through following datanames from diffrn_detector to diffrn_detector_monolithicset() 355s Adding _diffrn_detector_monolithic.id, found pre-existing names: [] 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s 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']} 355s Fixing item order for ['_diffrn_detector_monolithic.id'] 355s **Tried pullbacks, obtained for diffrn_detector_monolithic {'_diffrn_detector_monolithic.id': ['ADSCQ210-SN457']} 355s Set _diffrn_detector_monolithic.id to derived value ['ADSCQ210-SN457'] 355s Recursion watch: call stack: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_element.key'] 355s Aliases for _diffrn_detector_element.key: [] 355s Executing function for _diffrn_detector_element.key: 355s _diffrn_detector_element.id: is_value False provide_value True value ['ELEMENT1'] 355s _diffrn_detector_element.detector_id: is_value False provide_value True value ['ADSCQ210-SN457'] 355s Function passed variables 'element1' 'adscq210-sn457' 355s Adding _diffrn_detector_element.key, found pre-existing names: ['_diffrn_detector_element.detector_id', '_diffrn_detector_element.id'] 355s _diffrn_detector_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 355s 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']} 355s Set _diffrn_detector_element.key to derived value [['element1', 'adscq210-sn457']] 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s Source dataname set: {'reference_center_fast', 'reference_center_slow', 'reference_center_units', 'detector_id', 'key', 'id'} 355s Target dataname set: {'detector_id', 'id', 'key'} 355s Projecting through following datanames from diffrn_detector_element to diffrn_detector_monolithic_element{'id'} 355s _diffrn_detector_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 355s _diffrn_detector_element.id: is_value False provide_value False value ['ELEMENT1'] 355s Source dataname set: {'id'} 355s Target dataname set: {'detector_id', 'id', 'key'} 355s Projecting through following datanames from diffrn_detector_monolithic to diffrn_detector_monolithic_element{'id'} 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s _diffrn_detector_monolithic.id: is_value False provide_value False value ['ADSCQ210-SN457'] 355s Adding _diffrn_detector_monolithic_element.key, found pre-existing names: [] 355s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 355s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 355s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 355s 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']} 355s Adding _diffrn_detector_monolithic_element.detector_id, found pre-existing names: ['_diffrn_detector_monolithic_element.key'] 355s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 356s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457']. 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: ['_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']} 356s Adding _diffrn_detector_monolithic_element.id, found pre-existing names: ['_diffrn_detector_monolithic_element.key', '_diffrn_detector_monolithic_element.detector_id'] 356s _diffrn_detector_monolithic_element.key: is_value False provide_value False value [['element1', 'adscq210-sn457']] 356s _diffrn_detector_monolithic_element.id: is_value False provide_value False value ['ADSCQ210-SN457'] 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: ['_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']} 356s Fixing item order for ['_diffrn_detector_monolithic_element.key'] 356s **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']} 356s Set _diffrn_detector_monolithic_element.key to derived value [['element1', 'adscq210-sn457']] 356s _diffrn_detector_monolithic_element.detector_id: is_value False provide_value False value ['ADSCQ210-SN457'] 356s p,q = ['ADSCQ210-SN457'] 356s [['element1', 'adscq210-sn457']] 356s CIF_CORE3.0.06 is a DDLm dictionary 356s Import mode All applied to following frames 357s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 357s TEMPL_ATTR1.4.08 is a DDLm dictionary 357s Import mode All applied to following frames 357s [] 357s Loopable cats:[] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{} 357s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 357s COM_VAL1.4.05 is a DDLm dictionary 357s Import mode All applied to following frames 357s [] 357s Loopable cats:[] 357s Expansion list:{} 357s Expansion cat/obj values: {} 357s Keys for categories{} 357s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 357s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 357s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 357s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 357s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 357s Doing full dictionary initialisation 357s Target id: _atom_sites_cartn_transform.mat_32 357s Target id: atom_type 357s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 357s typelist = list() 357s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_atom_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range1 = range(len(ciffile[__pycitems[0]])) 357s for __pi1 in __loop_range1: 357s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 357s if type not in typelist: 357s typelist = drel_runtime.aug_append(typelist,type) 357s 357s 357s 357s for type in copy(typelist): 357s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 357s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 357s 357s 357s 357s Target id: _diffrn_standard_refln.hkl 357s Found explicit loop category alias: d for diffrn_standard_refln 357s Target id: _geom_hbond.distance_da 357s Found explicit loop category alias: g for geom_hbond 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _refine_ls.f_calc_precision 357s Target id: _model_site.type_symbol 357s Target id: model_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_type 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_type 357s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 357s atomlist = list() 357s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_atom_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range1 = range(len(ciffile[__pycitems[0]])) 357s for __pi1 in __loop_range1: 357s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 357s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 357s 357s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 357s 357s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 357s 357s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 357s 357s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 357s 357s 357s molelist = list() 357s dmin = ciffile['_geom.bond_distance_min'] 357s m = 0 357s n = 0 357s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 357s if m1!=0: 357s continue 357s 357s m = drel_runtime.aug_add(m,1) 357s 357s n = drel_runtime.aug_add(n,1) 357s 357s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 357s 357s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 357s 357s while True: 357s connect = "no" 357s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 357s if m2!=m: 357s continue 357s 357s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 357s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 357s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_space_group_symop.id'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range2 = range(len(ciffile[__pycitems[0]])) 357s for ns in __loop_range2: 357s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 357s bxyz,tran = Closest( axyz,a2,ciffile) 357s 357s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 357s 357s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 357s 357s if d>dmin and d %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range1 = range(len(ciffile[__pycitems[0]])) 357s for i in __loop_range1: 357s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range2 = range(len(ciffile[__pycitems[0]])) 357s for j in __loop_range2: 357s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 357s continue 357s 357s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 357s 357s d1 = numpy.linalg.norm( v1) 357s 357s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 357s continue 357s 357s 357s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 357s 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range3 = range(len(ciffile[__pycitems[0]])) 357s __loop_range3 = [a for a in __loop_range3 if a > j] 357s for k in __loop_range3: 357s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 357s continue 357s 357s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 357s 357s d2 = numpy.linalg.norm( v2) 357s 357s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 357s continue 357s 357s 357s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 357s 357s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 357s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 357s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 357s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 357s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 357s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 357s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 357s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 357s 357s 357s 357s 357s 357s 357s 357s 357s Target id: _space_group_symop.seitz_matrix 357s Target id: _model_site.radius_contact 357s Found explicit loop category alias: m for model_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_type 357s Target id: _refln.b_calc 357s Target id: _atom_site.site_symmetry_multiplicity 357s Found explicit loop category alias: a for atom_site 357s Target id: _cell.reciprocal_orthogonal_matrix 357s Target id: _refln.f_squared_meas_su 357s Target id: _geom_hbond.distance_dh 357s Found explicit loop category alias: g for geom_hbond 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _cell.volume 357s Found explicit loop category alias: c for cell 357s Target id: _atom_site_aniso.matrix_b 357s Found explicit loop category alias: a for atom_site_aniso 357s Target id: _refln.b_meas 357s Target id: _display_colour.rgb 357s Found explicit loop category alias: c for display_colour 357s Target id: _cell.reciprocal_length_a 357s Target id: _model_site.fract_xyz 357s Found explicit loop category alias: m for model_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _refine_diff.density_rms 357s Target id: _cell.reciprocal_metric_tensor 357s Found explicit loop category alias: c for cell 357s Target id: _refln.phase_calc 357s Target id: _cell_measurement_refln.hkl 357s Found explicit loop category alias: c for cell_measurement_refln 357s Target id: _atom_sites_cartn_transform.mat_13 357s Target id: _model_site.radius_bond 357s Found explicit loop category alias: m for model_site 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_type 357s Target id: _cell.convert_uiso_to_uij 357s Found explicit loop category alias: c for cell 357s Target id: _refine_diff.density_min 357s Target id: _reflns.limit_max 357s Found explicit loop category alias: t for reflns 357s Target id: _refln.f_calc 357s Target id: _model_site.adp_eigen_system 357s Target id: _refln.f_squared_calc 357s Target id: _refln.f_meas_su 357s Target id: _atom_sites_cartn_transform.mat_21 357s Target id: _diffrn_refln.hkl 357s Found explicit loop category alias: a for diffrn_refln 357s Target id: _refln.a_calc 357s Target id: _cell.orthogonal_matrix 357s Found explicit loop category alias: c for cell 357s Target id: _geom_bond.distance 357s Found explicit loop category alias: b for geom_bond 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _refln.f_meas 357s Target id: _atom_site.type_symbol 357s Target id: _refine_ls.r_factor_all 357s Target id: _diffrn_orient_matrix.ubij 357s Found explicit loop category alias: o for diffrn_orient_matrix 357s Target id: _diffrn_reflns_transf_matrix.tij 357s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 357s Target id: _atom_type.number_in_cell 357s Found explicit loop category alias: t for atom_type 357s Target id: _refln.f_squared_meas 357s Target id: _geom_contact.distance 357s Found explicit loop category alias: c for geom_contact 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _atom_type.key 357s Target id: _refln.f_complex 357s Found explicit loop category alias: r for refln 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_type_scat 357s Target id: _atom_sites_fract_transform.vector 357s Found explicit loop category alias: t for atom_sites_fract_transform 357s Target id: _cell.convert_uij_to_betaij 357s Found explicit loop category alias: c for cell 357s Target id: _refine_diff.density_max 357s Target id: _space_group_symop.t 357s Target id: _atom_site.fract_xyz 357s Found explicit loop category alias: a for atom_site 357s Target id: _atom_sites_fract_transform.matrix 357s Found explicit loop category alias: a for atom_sites_fract_transform 357s Target id: _refln.form_factor_table 357s Found explicit loop category alias: r for refln 357s Target id: _exptl_crystal.density_diffrn 357s Target id: _atom_site_aniso.type_symbol 357s Target id: _atom_site.cartn_xyz 357s Found explicit loop category alias: a for atom_site 357s Target id: _atom_type_scat.dispersion_real 357s Found explicit loop category alias: q for atom_type_scat 357s Target id: _atom_sites_cartn_transform.mat_11 357s Target id: _atom_sites_cartn_transform.mat_12 357s Target id: _cell.metric_tensor 357s Found explicit loop category alias: c for cell 357s Target id: _diffrn_orient_refln.hkl 357s Found explicit loop category alias: a for diffrn_orient_refln 357s Target id: _space_group_symop.id 357s Target id: _atom_sites_cartn_transform.mat_31 357s Target id: _diffrn_reflns.limit_min 357s Found explicit loop category alias: t for diffrn_reflns 357s Target id: _cell.vector_b 357s Target id: geom_torsion 357s Syntax error at position 1410, line 166431 token =, value = 357s Surrounding text: .atom_site_label_1 = m1.label 357s .atom_site_label_2 *= m2.label 357s .atom_site_label_3 = m3.label 357s 357s Syntax error in method for geom_torsion; leaving as is 357s ("", 'SyntaxError()') 357s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 357s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 357s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 357s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 357s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 357s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 357s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 357s tok = call_errorfunc(self.errorfunc, errtoken, self) 357s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 357s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 357s r = errorfunc(token) 357s ^^^^^^^^^^^^^^^^ 357s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 357s raise SyntaxError 357s None 357s Target id: _space_group.crystal_system 357s Target id: _atom_type.radius_contact 357s Target id: _geom_hbond.angle_dha 357s Found explicit loop category alias: a for geom_hbond 357s Found category used as item tag: subscribing 357s Set sub_subject to atom_site 357s Target id: _refln.sin_theta_over_lambda 357s Found explicit loop category alias: r for refln 357s Target id: geom_bond 357s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 357s dmin = ciffile['_geom.bond_distance_min'] 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range1 = range(len(ciffile[__pycitems[0]])) 357s for i in __loop_range1: 357s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range2 = range(len(ciffile[__pycitems[0]])) 357s for j in __loop_range2: 357s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 357s continue 357s 357s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 357s 357s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 357s continue 357s 357s 357s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 357s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 357s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 357s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 357s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 357s 357s 357s 357s 357s 357s 357s Target id: _cell.reciprocal_angle_alpha 357s Found explicit loop category alias: c for cell 357s Target id: _atom_sites_cartn_transform.mat_23 357s Target id: _model_site.cartn_xyz 357s Found explicit loop category alias: m for model_site 357s Target id: _atom_type_scat.hi_ang_fox_coeffs 357s Found explicit loop category alias: t for atom_type_scat 357s Target id: _atom_type_scat.dispersion 357s Found explicit loop category alias: s for atom_type_scat 357s Target id: _reflns.limit_min 357s Found explicit loop category alias: t for reflns 357s Target id: _exptl_crystal.f_000 357s Target id: geom_contact 357s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range1 = range(len(ciffile[__pycitems[0]])) 357s for __pi1 in __loop_range1: 357s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 357s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 357s 357s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_model_site.label'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range2 = range(len(ciffile[__pycitems[0]])) 357s for __pi2 in __loop_range2: 357s if ciffile["_model_site.symop"][__pi2]!='1_555': 357s continue 357s 357s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 357s 357s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 357s 357s label = ciffile["_model_site.label"][__pi2] 357s 357s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 357s print('names in cat = %s' % repr(__pyallitems)) 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('names in cat -> %s' % repr(__pycitems)) 357s if len(__pycitems)==0: 357s __pydummy = ciffile['_space_group_symop.id'] 357s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 357s print('After category creation, names in cat ->' + repr(__pycitems)) 357s 357s __loop_range3 = range(len(ciffile[__pycitems[0]])) 357s for ns in __loop_range3: 357s 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]) 357s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 357s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 357s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 357s tran = list( StarList([i,j,k])) 357s bxyz = drel_runtime.drel_add(axyz,tran) 357s 357s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 357s 357s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 357s 357s if dradc: 357s continue 357s 357s 357s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 357s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 357s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 357s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 357s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 357s 357s 357s 357s 357s 357s 357s 357s 357s 357s 357s 357s 357s Target id: _exptl_crystal.colour 357s Target id: _cell.reciprocal_length_b 357s Target id: _space_group_symop.r 357s Target id: _atom_sites_cartn_transform.matrix 357s Target id: _atom_sites_cartn_transform.mat_22 357s Target id: _atom_type_scat.dispersion_imag 357s Found explicit loop category alias: q for atom_type_scat 357s Target id: _cell.vector_c 357s Target id: _cell.reciprocal_angle_beta 357s Found explicit loop category alias: c for cell 357s Target id: _cell.atomic_mass 357s Target id: _atom_site_aniso.matrix_u 357s Found explicit loop category alias: a for atom_site_aniso 357s Target id: _cell.reciprocal_vector_b 357s Found explicit loop category alias: c for cell 357s 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 }"] 357s 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 }'] 357s 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 }"] 357s 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 }"] 357s 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 }"] 357s 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 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 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 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 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 '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 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 '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 CIF_CORE3.0.06 is a DDLm dictionary 359s Import mode All applied to following frames 360s ['_reflns.limit_h_max', '_atom_sites_cartn_transform.mat_32', '_atom_site_aniso.b_22', '_geom_torsion.atom_site_label_3', '_cell.length_a_su', '_atom_sites_fract_transform.mat_11', '_diffrn_orient_matrix.ub_31', '_geom_bond.atom_site_label_1', '_atom_site_aniso.u_12', '_atom_site_aniso.b_12', '_atom_site.fract_x_su', '_diffrn_reflns.limit_k_min', '_atom_site.label_component_2', '_refln.index_k', '_atom_site.fract_y_su', '_atom_site_aniso.b_23', '_diffrn_reflns_transf_matrix.23', '_diffrn_orient_refln.angle_psi', '_atom_site_aniso.b_23_su', '_atom_sites_cartn_transform.mat_33', '_diffrn_refln.angle_omega', '_display_colour.hue', '_diffrn_refln.index_h', '_atom_site.label_component_3', '_diffrn_standard_refln.index_k', '_cell.length_c', '_exptl_crystal_face.diffr_chi', '_geom_angle.atom_site_label_3', '_atom_sites_fract_transform.mat_33', '_atom_type_scat.cromer_mann_b1', '_atom_type_scat.cromer_mann_a1', '_atom_site.label_component_4', '_geom_bond.site_symmetry_2', '_diffrn_orient_matrix.ub_12', '_geom_torsion.site_symmetry_1', '_model_site.symop', '_atom_type_scat.hi_ang_fox_c0', '_diffrn_orient_refln.angle_chi', '_atom_type_scat.dispersion_imag_cu', '_diffrn_reflns_transf_matrix.21', '_space_group.name_schoenflies', '_cell.angle_alpha', '_diffrn_refln.angle_chi', '_atom_type_scat.cromer_mann_a2', '_diffrn_orient_refln.index_k', '_reflns.limit_k_max', '_reflns.limit_l_min', '_geom_bond.site_symmetry_1', '_atom_site_aniso.u_33_su', '_diffrn_reflns_transf_matrix.12', '_diffrn_orient_refln.angle_omega', '_atom_site.cartn_y', '_diffrn_reflns.limit_l_max', '_atom_site.cartn_z_su', '_cell.angle_alpha_su', '_atom_type_scat.dispersion_real_mo', '_diffrn_reflns.limit_h_min', '_cell.length_a', '_cell.angle_gamma_su', '_atom_sites_fract_transform.vec_3', '_atom_type.electron_count', '_atom_type_scat.cromer_mann_a3', '_diffrn_reflns_transf_matrix.11', '_diffrn_standard_refln.index_h', '_atom_sites_fract_transform.mat_31', '_atom_site_aniso.b_12_su', '_atom_site_aniso.u_12_su', '_diffrn_refln.angle_kappa', '_atom_sites_cartn_transform.mat_13', '_diffrn_source.target', '_geom_contact.site_symmetry_1', '_atom_site_aniso.b_33_su', '_diffrn_orient_refln.angle_phi', '_atom_site_aniso.u_22', '_atom_site_aniso.u_13', '_atom_type_scat.hi_ang_fox_c3', '_atom_type.display_colour', '_diffrn_orient_matrix.ub_23', '_diffrn_standard_refln.index_l', '_diffrn_refln.counts_net', '_atom_type_scat.hi_ang_fox_c2', '_atom_site_aniso.u_23', '_refln.index_l', '_diffrn_refln.angle_phi', '_refln.index_h', '_model_site.display_colour', '_diffrn_refln.counts_bg_2', '_diffrn_refln.counts_peak', '_atom_site_aniso.u_22_su', '_atom_site_aniso.b_13', '_atom_sites_cartn_transform.mat_21', '_atom_site.label_component_1', '_geom_angle.atom_site_label_1', '_atom_sites_fract_transform.mat_12', '_atom_site_aniso.u_13_su', '_cell.length_c_su', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site_aniso.u_11_su', '_exptl_crystal_face.index_h', '_geom_hbond.site_symmetry_d', '_geom_torsion.site_symmetry_2', '_cell.length_b', '_atom_site.label', '_atom_site_aniso.u_23_su', '_geom_angle.site_symmetry_1', '_atom_type_scat.cromer_mann_b4', '_display_colour.green', '_geom_hbond.atom_site_label_h', '_diffrn_refln.index_l', '_geom_torsion.atom_site_label_1', '_exptl_crystal_appearance.hue', '_geom_torsion.atom_site_label_4', '_atom_site_aniso.b_11', '_diffrn_orient_refln.index_h', '_atom_site_aniso.b_33', '_diffrn_orient_matrix.ub_11', '_geom_torsion.atom_site_label_2', '_atom_type_scat.dispersion_imag_mo', '_atom_sites_fract_transform.mat_32', '_atom_type_scat.cromer_mann_b3', '_diffrn_refln.angle_theta', '_atom_sites_cartn_transform.vec_2', '_atom_site.cartn_y_su', '_exptl_crystal_face.index_l', '_atom_site.fract_y', '_cell_measurement_refln.index_l', '_cell.angle_beta', '_atom_site_aniso.b_11_su', '_geom_hbond.atom_site_label_a', '_diffrn_orient_matrix.ub_32', '_geom_hbond.atom_site_label_d', '_diffrn_orient_refln.angle_theta', '_atom_sites_cartn_transform.vec_3', '_atom_site.label_component_6', '_atom_sites_fract_transform.mat_23', '_atom_site.cartn_z', '_diffrn_orient_matrix.ub_33', '_atom_sites_cartn_transform.mat_11', '_atom_sites_fract_transform.vec_2', '_atom_site_aniso.u_11', '_atom_sites_cartn_transform.mat_12', '_display_colour.blue', '_geom_hbond.site_symmetry_a', '_cell.angle_gamma', '_diffrn_reflns_transf_matrix.22', '_atom_type.atomic_mass', '_diffrn_refln.counts_total', '_atom_site_aniso.b_22_su', '_atom_type.radius_bond', '_geom_contact.site_symmetry_2', '_diffrn_refln.angle_psi', '_atom_type_scat.cromer_mann_b2', '_cell_measurement_refln.index_h', '_geom_torsion.site_symmetry_3', '_atom_sites_cartn_transform.mat_31', '_exptl_crystal_face.diffr_phi', '_diffrn_reflns.limit_l_min', '_geom_bond.atom_site_label_2', '_geom_contact.atom_site_label_2', '_atom_site.fract_x', '_diffrn_reflns.limit_k_max', '_reflns.limit_h_min', '_atom_type.atomic_number', '_diffrn_orient_matrix.ub_13', '_atom_site_aniso.u_33', '_atom_type_scat.dispersion_real_cu', '_diffrn_reflns_transf_matrix.31', '_geom_angle.site_symmetry_3', '_reflns.limit_k_min', '_atom_sites_cartn_transform.vec_1', '_exptl_crystal_face.diffr_kappa', '_diffrn_orient_refln.index_l', '_atom_type.element_symbol', '_atom_sites_fract_transform.vec_1', '_atom_sites_fract_transform.mat_13', '_atom_sites_cartn_transform.mat_23', '_display_colour.red', '_atom_sites_fract_transform.mat_21', '_diffrn_orient_matrix.ub_22', '_space_group.name_h-m_ref', '_atom_type_scat.cromer_mann_a4', '_atom_site.label_component_0', '_geom_hbond.site_symmetry_h', '_diffrn_refln.counts_bg_1', '_atom_site_aniso.b_13_su', '_diffrn_orient_refln.angle_kappa', '_exptl_crystal_face.index_k', '_atom_site.cartn_x', '_atom_sites_fract_transform.mat_22', '_atom_type_scat.hi_ang_fox_c1', '_diffrn_reflns_transf_matrix.32', '_geom_angle.site_symmetry_2', '_atom_type_scat.cromer_mann_c', '_diffrn_reflns_transf_matrix.13', '_atom_sites_cartn_transform.mat_22', '_atom_site.cartn_x_su', '_diffrn_orient_matrix.ub_21', '_reflns.limit_l_max', '_exptl_crystal_face.diffr_psi', '_diffrn_reflns_transf_matrix.33', '_geom_contact.atom_site_label_1', '_cell_measurement_refln.index_k', '_atom_site.label_component_5', '_diffrn_reflns.limit_h_max', '_cell.angle_beta_su', '_diffrn_refln.index_k', '_cell.length_b_su', '_geom_torsion.site_symmetry_4'] 360s TEMPL_ATTR1.4.08 is a DDLm dictionary 360s Import mode All applied to following frames 360s [] 360s Loopable cats:[] 360s Expansion list:{} 360s Expansion cat/obj values: {} 360s Keys for categories{} 360s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_attr.cif to cached dictionaries 360s COM_VAL1.4.05 is a DDLm dictionary 360s Import mode All applied to following frames 360s [] 360s Loopable cats:[] 360s Expansion list:{} 360s Expansion cat/obj values: {} 360s Keys for categories{} 360s Added file:///tmp/autopkgtest.wa25b8/build.hN4/src/dictionaries/templ_enum.cif to cached dictionaries 360s Loopable cats:['atom_type', 'model_site', 'audit_author', 'diffrn_attenuator', 'publ_manuscript_incl_extra', 'diffrn_standard_refln', 'audit_link', 'citation_editor', 'refine_ls_class', 'geom_angle', 'diffrn_refln', 'audit_contact_author', 'diffrn_radiation_wavelength', 'reflns_scale', 'citation', 'atom_site_aniso', 'space_group_wyckoff', 'chemical_conn_atom', 'geom_hbond', 'space_group_symop', 'valence_param', 'atom_site', 'reflns_class', 'journal_index', 'reflns_shell', 'publ_body', 'publ_author', 'diffrn_orient_refln', 'diffrn_reflns_class', 'chemical_conn_bond', 'citation_author', 'diffrn_scale_group', 'geom_torsion', 'space_group_generator', 'cell_measurement_refln', 'geom_bond', 'exptl_crystal_face', 'geom_contact', 'atom_type_scat', 'display_colour', 'refln', 'publ_contact_author', 'valence_ref'] 360s Expansion list:{'atom_type': ['atom_type_scat'], 'atom_site': ['atom_site_aniso']} 360s Expansion cat/obj values: {('atom_type', 'symbol'): ['_atom_type_scat.symbol'], ('atom_type', 'cromer_mann_coeffs'): ['_atom_type_scat.Cromer_Mann_coeffs'], ('atom_type', 'dispersion_source'): ['_atom_type_scat.dispersion_source'], ('atom_type', 'cromer_mann_b1'): ['_atom_type_scat.Cromer_Mann_b1'], ('atom_type', 'cromer_mann_a1'): ['_atom_type_scat.Cromer_Mann_a1'], ('atom_type', 'source'): ['_atom_type_scat.source'], ('atom_type', 'hi_ang_fox_c0'): ['_atom_type_scat.hi_ang_Fox_c0'], ('atom_type', 'dispersion_imag_cu'): ['_atom_type_scat.dispersion_imag_cu'], ('atom_type', 'cromer_mann_a2'): ['_atom_type_scat.Cromer_Mann_a2'], ('atom_type', 'length_neutron'): ['_atom_type_scat.length_neutron'], ('atom_type', 'dispersion_real_mo'): ['_atom_type_scat.dispersion_real_mo'], ('atom_type', 'cromer_mann_a3'): ['_atom_type_scat.Cromer_Mann_a3'], ('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', 'versus_stol_list'): ['_atom_type_scat.versus_stol_list'], ('atom_type', 'cromer_mann_b4'): ['_atom_type_scat.Cromer_Mann_b4'], ('atom_type', 'dispersion_imag_mo'): ['_atom_type_scat.dispersion_imag_mo'], ('atom_type', 'cromer_mann_b3'): ['_atom_type_scat.Cromer_Mann_b3'], ('atom_type', 'dispersion_real'): ['_atom_type_scat.dispersion_real'], ('atom_type', 'cromer_mann_b2'): ['_atom_type_scat.Cromer_Mann_b2'], ('atom_type', 'dispersion_real_cu'): ['_atom_type_scat.dispersion_real_cu'], ('atom_type', 'hi_ang_fox_coeffs'): ['_atom_type_scat.hi_ang_Fox_coeffs'], ('atom_type', 'cromer_mann_a4'): ['_atom_type_scat.Cromer_Mann_a4'], ('atom_type', 'dispersion'): ['_atom_type_scat.dispersion'], ('atom_type', 'hi_ang_fox_c1'): ['_atom_type_scat.hi_ang_Fox_c1'], ('atom_type', 'cromer_mann_c'): ['_atom_type_scat.Cromer_Mann_c'], ('atom_type', 'dispersion_imag'): ['_atom_type_scat.dispersion_imag'], ('atom_site', 'b_22'): ['_atom_site_aniso.B_22'], ('atom_site', 'u_12'): ['_atom_site_aniso.U_12'], ('atom_site', 'b_12'): ['_atom_site_aniso.B_12'], ('atom_site', 'b_23'): ['_atom_site_aniso.B_23'], ('atom_site', 'b_23_su'): ['_atom_site_aniso.B_23_su'], ('atom_site', 'ratio'): ['_atom_site_aniso.ratio'], ('atom_site', 'u_33_su'): ['_atom_site_aniso.U_33_su'], ('atom_site', 'label'): ['_atom_site_aniso.label'], ('atom_site', 'matrix_b'): ['_atom_site_aniso.matrix_B'], ('atom_site', 'b_12_su'): ['_atom_site_aniso.B_12_su'], ('atom_site', 'u_12_su'): ['_atom_site_aniso.U_12_su'], ('atom_site', 'b_33_su'): ['_atom_site_aniso.B_33_su'], ('atom_site', 'u_22'): ['_atom_site_aniso.U_22'], ('atom_site', 'u_13'): ['_atom_site_aniso.U_13'], ('atom_site', 'u_23'): ['_atom_site_aniso.U_23'], ('atom_site', 'u_22_su'): ['_atom_site_aniso.U_22_su'], ('atom_site', 'b_13'): ['_atom_site_aniso.B_13'], ('atom_site', 'u_13_su'): ['_atom_site_aniso.U_13_su'], ('atom_site', 'u_11_su'): ['_atom_site_aniso.U_11_su'], ('atom_site', 'u_23_su'): ['_atom_site_aniso.U_23_su'], ('atom_site', 'b_11'): ['_atom_site_aniso.B_11'], ('atom_site', 'b_33'): ['_atom_site_aniso.B_33'], ('atom_site', 'b_11_su'): ['_atom_site_aniso.B_11_su'], ('atom_site', 'type_symbol'): ['_atom_site_aniso.type_symbol'], ('atom_site', 'u_11'): ['_atom_site_aniso.U_11'], ('atom_site', 'b_22_su'): ['_atom_site_aniso.B_22_su'], ('atom_site', 'u_33'): ['_atom_site_aniso.U_33'], ('atom_site', 'b_13_su'): ['_atom_site_aniso.B_13_su'], ('atom_site', 'matrix_u'): ['_atom_site_aniso.matrix_U']} 360s Keys for categories{'atom_type': [['_atom_type.symbol'], ['_atom_type_scat.symbol']], 'model_site': [['_model_site.label', '_model_site.symop']], 'audit_author': [['_audit_author.name']], 'diffrn_attenuator': [['_diffrn_attenuator.code']], 'publ_manuscript_incl_extra': [['_publ_manuscript_incl_extra.item']], 'diffrn_standard_refln': [['_diffrn_standard_refln.index_h', '_diffrn_standard_refln.index_k', '_diffrn_standard_refln.index_l']], 'audit_link': [['_audit_link.block_code']], 'citation_editor': [['_citation_editor.citation_id', '_citation_editor.ordinal']], 'refine_ls_class': [['_refine_ls_class.code']], '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']], 'diffrn_refln': [['_diffrn_refln.hkl']], 'audit_contact_author': [['_audit_contact_author.name']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'reflns_scale': [['_reflns_scale.group_code']], 'citation': [['_citation.id']], 'atom_site_aniso': [['_atom_site_aniso.label']], 'space_group_wyckoff': [['_space_group_Wyckoff.id']], 'chemical_conn_atom': [['_chemical_conn_atom.number']], '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']], 'space_group_symop': [['_space_group_symop.id']], 'valence_param': [['_valence_param.id']], 'atom_site': [['_atom_site.label'], ['_atom_site_aniso.label']], 'reflns_class': [['_reflns_class.code']], 'journal_index': [['_journal_index.id']], 'reflns_shell': [['_reflns_shell.d_res_low', '_reflns_shell.d_res_high']], 'publ_body': [['_publ_body.label']], 'publ_author': [['_publ_author.name']], 'diffrn_orient_refln': [['_diffrn_orient_refln.index_h', '_diffrn_orient_refln.index_k', '_diffrn_orient_refln.index_l']], 'diffrn_reflns_class': [['_diffrn_reflns_class.code']], 'chemical_conn_bond': [['_chemical_conn_bond.atom_1', '_chemical_conn_bond.atom_2']], 'citation_author': [['_citation_author.citation_id', '_citation_author.ordinal']], 'diffrn_scale_group': [['_diffrn_scale_group.code']], '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']], 'space_group_generator': [['_space_group_generator.key']], 'cell_measurement_refln': [['_cell_measurement_refln.index_h', '_cell_measurement_refln.index_k', '_cell_measurement_refln.index_l']], 'geom_bond': [['_geom_bond.atom_site_label_1', '_geom_bond.atom_site_label_2', '_geom_bond.site_symmetry_1', '_geom_bond.site_symmetry_2']], 'exptl_crystal_face': [['_exptl_crystal_face.index_h', '_exptl_crystal_face.index_k', '_exptl_crystal_face.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']], 'atom_type_scat': [['_atom_type_scat.symbol']], 'display_colour': [['_display_colour.hue']], 'refln': [['_refln.index_h', '_refln.index_k', '_refln.index_l']], 'publ_contact_author': [['_publ_contact_author.name']], 'valence_ref': [['_valence_ref.id']]} 360s Doing full dictionary initialisation 360s Target id: _atom_sites_cartn_transform.mat_32 360s Target id: atom_type 360s WARNING: no assignment to __dreltarget in 'atom_type' (this is OK for category methods) 360s typelist = list() 360s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_atom_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range1 = range(len(ciffile[__pycitems[0]])) 360s for __pi1 in __loop_range1: 360s type = AtomType( ciffile["_atom_site.label"][__pi1],ciffile) 360s if type not in typelist: 360s typelist = drel_runtime.aug_append(typelist,type) 360s 360s 360s 360s for type in copy(typelist): 360s __dreltarget.update({'_atom_type.symbol':__dreltarget.get('_atom_type.symbol',[])+[type]}) 360s __dreltarget.update({'_atom_type.number_in_cell':__dreltarget.get('_atom_type.number_in_cell',[])+['?']}) 360s 360s 360s 360s Target id: _diffrn_standard_refln.hkl 360s Found explicit loop category alias: d for diffrn_standard_refln 360s Target id: _geom_hbond.distance_da 360s Found explicit loop category alias: g for geom_hbond 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _refine_ls.f_calc_precision 360s Target id: _model_site.type_symbol 360s Target id: model_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_type 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_type 360s WARNING: no assignment to __dreltarget in 'model_site' (this is OK for category methods) 360s atomlist = list() 360s __pyallitems = {'_atom_site_aniso.B_13', '_atom_site.fract_z_su', '_atom_site.fract_z', '_atom_site.U_iso_or_equiv_su', '_atom_site_aniso.U_12_su', '_atom_site_aniso.U_22', '_atom_site.restraints', '_atom_site.adp_type', '_atom_site.B_equiv_geom_mean', '_atom_site.label', '_atom_site.fract_x_su', '_atom_site_aniso.B_12_su', '_atom_site.site_symmetry_order', '_atom_site.type_symbol', '_atom_site.B_equiv_geom_mean_su', '_atom_site.Cartn_y', '_atom_site.description', '_atom_site.fract_x', '_atom_site_aniso.U_13', '_atom_site.label_component_2', '_atom_site.fract_y_su', '_atom_site_aniso.B_33_su', '_atom_site.U_equiv_geom_mean', '_atom_site.refinement_flags_adp', '_atom_site_aniso.B_11_su', '_atom_site.chemical_conn_number', '_atom_site.occupancy_su', '_atom_site.refinement_flags_occupancy', '_atom_site.fract_y', '_atom_site.Cartn_z_su', '_atom_site.occupancy', '_atom_site.tensor_beta', '_atom_site.Cartn_x', '_atom_site_aniso.U_23', '_atom_site.label_component_3', '_atom_site_aniso.B_11', '_atom_site_aniso.U_12', '_atom_site.fract_xyz', '_atom_site_aniso.B_22_su', '_atom_site_aniso.B_23_su', '_atom_site_aniso.B_33', '_atom_site.constraints', '_atom_site.label_component_0', '_atom_site_aniso.B_12', '_atom_site_aniso.ratio', '_atom_site.attached_hydrogens', '_atom_site_aniso.U_22_su', '_atom_site.U_iso_or_equiv', '_atom_site.refinement_flags_posn', '_atom_site_aniso.matrix_U', '_atom_site_aniso.B_13_su', '_atom_site.label_component_6', '_atom_site_aniso.U_13_su', '_atom_site.disorder_group', '_atom_site.label_component_4', '_atom_site_aniso.U_33_su', '_atom_site.calc_flag', '_atom_site_aniso.U_11', '_atom_site_aniso.B_23', '_atom_site.calc_attached_atom', '_atom_site_aniso.B_22', '_atom_site_aniso.matrix_B', '_atom_site.Cartn_xyz', '_atom_site.Cartn_z', '_atom_site.U_equiv_geom_mean_su', '_atom_site.Cartn_y_su', '_atom_site_aniso.U_33', '_atom_site.refinement_flags', '_atom_site.label_component_5', '_atom_site.Cartn_x_su', '_atom_site.site_symmetry_multiplicity', '_atom_site.B_iso_or_equiv_su', '_atom_site.Wyckoff_symbol', '_atom_site.B_iso_or_equiv', '_atom_site_aniso.U_23_su', '_atom_site.label_component_1', '_atom_site_aniso.U_11_su', '_atom_site.disorder_assembly'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_atom_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range1 = range(len(ciffile[__pycitems[0]])) 360s for __pi1 in __loop_range1: 360s axyz = ciffile["_atom_site.fract_xyz"][__pi1] 360s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],axyz) 360s 360s radb = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_bond') 360s 360s radc = getattr(ciffile.GetKeyedSemanticPacket(ciffile["_atom_site.type_symbol"][__pi1],'atom_type'),'_atom_type.radius_contact') 360s 360s ls = list( [ciffile["_atom_site.label"][__pi1],"1_555"]) 360s 360s atomlist = drel_runtime.aug_append(atomlist,StarList([ls,axyz,cxyz,radb,radc,0])) 360s 360s 360s molelist = list() 360s dmin = ciffile['_geom.bond_distance_min'] 360s m = 0 360s n = 0 360s for ls1,a1,c1,rb1,rc1,m1 in copy(atomlist): 360s if m1!=0: 360s continue 360s 360s m = drel_runtime.aug_add(m,1) 360s 360s n = drel_runtime.aug_add(n,1) 360s 360s molelist = drel_runtime.aug_append(molelist,StarList([ls1,a1,c1,rb1,rc1,n,m])) 360s 360s atomlist = drel_runtime.aug_remove(atomlist,StarList([ls1,a1,c1,rb1,rc1,m])) 360s 360s while True: 360s connect = "no" 360s for ls2,a2,c2,rb2,rc2,n2,m2 in copy(molelist): 360s if m2!=m: 360s continue 360s 360s for ls3,a3,c3,rb3,rc3,m3 in copy(atomlist): 360s dmax = drel_runtime.drel_add(drel_runtime.drel_add(rb2,rb3),ciffile['_geom.bond_distance_incr']) 360s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_space_group_symop.id'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range2 = range(len(ciffile[__pycitems[0]])) 360s for ns in __loop_range2: 360s axyz = drel_runtime.drel_add(drel_runtime.drel_dot(ciffile["_space_group_symop.r"][ns],a3),ciffile["_space_group_symop.t"][ns]) 360s bxyz,tran = Closest( axyz,a2,ciffile) 360s 360s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 360s 360s d = numpy.linalg.norm( numpy.subtract(cxyz,c2)) 360s 360s if d>dmin and d %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range1 = range(len(ciffile[__pycitems[0]])) 360s for i in __loop_range1: 360s rad1 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range2 = range(len(ciffile[__pycitems[0]])) 360s for j in __loop_range2: 360s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 360s continue 360s 360s v1 = numpy.subtract(ciffile["_model_site.cartn_xyz"][j],ciffile["_model_site.cartn_xyz"][i]) 360s 360s d1 = numpy.linalg.norm( v1) 360s 360s if d1(drel_runtime.drel_add(rad1,ciffile["_model_site.radius_bond"][j])): 360s continue 360s 360s 360s rad2 = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][j],ciffile['_geom.bond_distance_incr']) 360s 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range3 = range(len(ciffile[__pycitems[0]])) 360s __loop_range3 = [a for a in __loop_range3 if a > j] 360s for k in __loop_range3: 360s if i==k or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][k]: 360s continue 360s 360s v2 = numpy.subtract(ciffile["_model_site.cartn_xyz"][k],ciffile["_model_site.cartn_xyz"][i]) 360s 360s d2 = numpy.linalg.norm( v2) 360s 360s if d2(drel_runtime.drel_add(rad2,ciffile["_model_site.radius_bond"][k])): 360s continue 360s 360s 360s angle = math.degrees(math.acos( numpy.true_divide(drel_runtime.drel_dot(v1,v2),(drel_runtime.drel_dot(d1,d2))))) 360s 360s __dreltarget.update({'_geom_angle.atom_site_label_1':__dreltarget.get('_geom_angle.atom_site_label_1',[])+[ciffile["_model_site.label"][j]]}) 360s __dreltarget.update({'_geom_angle.atom_site_label_2':__dreltarget.get('_geom_angle.atom_site_label_2',[])+[ciffile["_model_site.label"][i]]}) 360s __dreltarget.update({'_geom_angle.atom_site_label_3':__dreltarget.get('_geom_angle.atom_site_label_3',[])+[ciffile["_model_site.label"][k]]}) 360s __dreltarget.update({'_geom_angle.site_symmetry_1':__dreltarget.get('_geom_angle.site_symmetry_1',[])+[ciffile["_model_site.symop"][j]]}) 360s __dreltarget.update({'_geom_angle.site_symmetry_2':__dreltarget.get('_geom_angle.site_symmetry_2',[])+[ciffile["_model_site.symop"][i]]}) 360s __dreltarget.update({'_geom_angle.site_symmetry_3':__dreltarget.get('_geom_angle.site_symmetry_3',[])+[ciffile["_model_site.symop"][k]]}) 360s __dreltarget.update({'_geom_angle.distances':__dreltarget.get('_geom_angle.distances',[])+[list( [d1,d2])]}) 360s __dreltarget.update({'_geom_angle.value':__dreltarget.get('_geom_angle.value',[])+[angle]}) 360s 360s 360s 360s 360s 360s 360s 360s 360s Target id: _space_group_symop.seitz_matrix 360s Target id: _model_site.radius_contact 360s Found explicit loop category alias: m for model_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_type 360s Target id: _refln.b_calc 360s Target id: _atom_site.site_symmetry_multiplicity 360s Found explicit loop category alias: a for atom_site 360s Target id: _cell.reciprocal_orthogonal_matrix 360s Target id: _refln.f_squared_meas_su 360s Target id: _geom_hbond.distance_dh 360s Found explicit loop category alias: g for geom_hbond 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _cell.volume 360s Found explicit loop category alias: c for cell 360s Target id: _atom_site_aniso.matrix_b 360s Found explicit loop category alias: a for atom_site_aniso 360s Target id: _refln.b_meas 360s Target id: _display_colour.rgb 360s Found explicit loop category alias: c for display_colour 360s Target id: _cell.reciprocal_length_a 360s Target id: _model_site.fract_xyz 360s Found explicit loop category alias: m for model_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _refine_diff.density_rms 360s Target id: _cell.reciprocal_metric_tensor 360s Found explicit loop category alias: c for cell 360s Target id: _refln.phase_calc 360s Target id: _cell_measurement_refln.hkl 360s Found explicit loop category alias: c for cell_measurement_refln 360s Target id: _atom_sites_cartn_transform.mat_13 360s Target id: _model_site.radius_bond 360s Found explicit loop category alias: m for model_site 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_type 360s Target id: _cell.convert_uiso_to_uij 360s Found explicit loop category alias: c for cell 360s Target id: _refine_diff.density_min 360s Target id: _reflns.limit_max 360s Found explicit loop category alias: t for reflns 360s Target id: _refln.f_calc 360s Target id: _model_site.adp_eigen_system 360s Target id: _refln.f_squared_calc 360s Target id: _refln.f_meas_su 360s Target id: _atom_sites_cartn_transform.mat_21 360s Target id: _diffrn_refln.hkl 360s Found explicit loop category alias: a for diffrn_refln 360s Target id: _refln.a_calc 360s Target id: _cell.orthogonal_matrix 360s Found explicit loop category alias: c for cell 360s Target id: _geom_bond.distance 360s Found explicit loop category alias: b for geom_bond 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _refln.f_meas 360s Target id: _atom_site.type_symbol 360s Target id: _refine_ls.r_factor_all 360s Target id: _diffrn_orient_matrix.ubij 360s Found explicit loop category alias: o for diffrn_orient_matrix 360s Target id: _diffrn_reflns_transf_matrix.tij 360s Found explicit loop category alias: t for diffrn_reflns_transf_matrix 360s Target id: _atom_type.number_in_cell 360s Found explicit loop category alias: t for atom_type 360s Target id: _refln.f_squared_meas 360s Target id: _geom_contact.distance 360s Found explicit loop category alias: c for geom_contact 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _atom_type.key 360s Target id: _refln.f_complex 360s Found explicit loop category alias: r for refln 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_type_scat 360s Target id: _atom_sites_fract_transform.vector 360s Found explicit loop category alias: t for atom_sites_fract_transform 360s Target id: _cell.convert_uij_to_betaij 360s Found explicit loop category alias: c for cell 360s Target id: _refine_diff.density_max 360s Target id: _space_group_symop.t 360s Target id: _atom_site.fract_xyz 360s Found explicit loop category alias: a for atom_site 360s Target id: _atom_sites_fract_transform.matrix 360s Found explicit loop category alias: a for atom_sites_fract_transform 360s Target id: _refln.form_factor_table 360s Found explicit loop category alias: r for refln 360s Target id: _exptl_crystal.density_diffrn 360s Target id: _atom_site_aniso.type_symbol 360s Target id: _atom_site.cartn_xyz 360s Found explicit loop category alias: a for atom_site 360s Target id: _atom_type_scat.dispersion_real 360s Found explicit loop category alias: q for atom_type_scat 360s Target id: _atom_sites_cartn_transform.mat_11 360s Target id: _atom_sites_cartn_transform.mat_12 360s Target id: _cell.metric_tensor 360s Found explicit loop category alias: c for cell 360s Target id: _diffrn_orient_refln.hkl 360s Found explicit loop category alias: a for diffrn_orient_refln 360s Target id: _space_group_symop.id 360s Target id: _atom_sites_cartn_transform.mat_31 360s Target id: _diffrn_reflns.limit_min 360s Found explicit loop category alias: t for diffrn_reflns 360s Target id: _cell.vector_b 360s Target id: geom_torsion 360s Syntax error at position 1410, line 172485 token =, value = 360s Surrounding text: .atom_site_label_1 = m1.label 360s .atom_site_label_2 *= m2.label 360s .atom_site_label_3 = m3.label 360s 360s Syntax error in method for geom_torsion; leaving as is 360s ("", 'SyntaxError()') 360s File "/usr/lib/python3/dist-packages/CifFile/CifFile_module.py", line 1430, in transform_drel 360s meth_ast = parser.parse(drel_expr+"\n",lexer=lexer) 360s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 360s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 333, in parse 360s return self.parseopt_notrack(input, lexer, debug, tracking, tokenfunc) 360s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 360s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 1201, in parseopt_notrack 360s tok = call_errorfunc(self.errorfunc, errtoken, self) 360s ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 360s File "/usr/lib/python3/dist-packages/ply/yacc.py", line 192, in call_errorfunc 360s r = errorfunc(token) 360s ^^^^^^^^^^^^^^^^ 360s File "/usr/lib/python3/dist-packages/CifFile/drel/drel_ast_yacc.py", line 579, in p_error 360s raise SyntaxError 360s None 360s Target id: _space_group.crystal_system 360s Target id: _atom_type.radius_contact 360s Target id: _geom_hbond.angle_dha 360s Found explicit loop category alias: a for geom_hbond 360s Found category used as item tag: subscribing 360s Set sub_subject to atom_site 360s Target id: _refln.sin_theta_over_lambda 360s Found explicit loop category alias: r for refln 360s Target id: geom_bond 360s WARNING: no assignment to __dreltarget in 'geom_bond' (this is OK for category methods) 360s dmin = ciffile['_geom.bond_distance_min'] 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range1 = range(len(ciffile[__pycitems[0]])) 360s for i in __loop_range1: 360s rad = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][i],ciffile['_geom.bond_distance_incr']) 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range2 = range(len(ciffile[__pycitems[0]])) 360s for j in __loop_range2: 360s if i==j or ciffile["_model_site.mole_index"][i]!=ciffile["_model_site.mole_index"][j]: 360s continue 360s 360s d = numpy.linalg.norm( numpy.subtract(ciffile["_model_site.cartn_xyz"][i],ciffile["_model_site.cartn_xyz"][j])) 360s 360s if d(drel_runtime.drel_add(rad,ciffile["_model_site.radius_bond"][j])): 360s continue 360s 360s 360s __dreltarget.update({'_geom_bond.atom_site_label_1':__dreltarget.get('_geom_bond.atom_site_label_1',[])+[ciffile["_model_site.label"][i]]}) 360s __dreltarget.update({'_geom_bond.atom_site_label_2':__dreltarget.get('_geom_bond.atom_site_label_2',[])+[ciffile["_model_site.label"][j]]}) 360s __dreltarget.update({'_geom_bond.site_symmetry_1':__dreltarget.get('_geom_bond.site_symmetry_1',[])+[ciffile["_model_site.symop"][i]]}) 360s __dreltarget.update({'_geom_bond.site_symmetry_2':__dreltarget.get('_geom_bond.site_symmetry_2',[])+[ciffile["_model_site.symop"][j]]}) 360s __dreltarget.update({'_geom_bond.distance':__dreltarget.get('_geom_bond.distance',[])+[d]}) 360s 360s 360s 360s 360s 360s 360s Target id: _cell.reciprocal_angle_alpha 360s Found explicit loop category alias: c for cell 360s Target id: _atom_sites_cartn_transform.mat_23 360s Target id: _model_site.cartn_xyz 360s Found explicit loop category alias: m for model_site 360s Target id: _atom_type_scat.hi_ang_fox_coeffs 360s Found explicit loop category alias: t for atom_type_scat 360s Target id: _atom_type_scat.dispersion 360s Found explicit loop category alias: s for atom_type_scat 360s Target id: _reflns.limit_min 360s Found explicit loop category alias: t for reflns 360s Target id: _exptl_crystal.f_000 360s Target id: geom_contact 360s WARNING: no assignment to __dreltarget in 'geom_contact' (this is OK for category methods) 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range1 = range(len(ciffile[__pycitems[0]])) 360s for __pi1 in __loop_range1: 360s rb = drel_runtime.drel_add(ciffile["_model_site.radius_bond"][__pi1],ciffile['_geom.bond_distance_incr']) 360s rc = drel_runtime.drel_add(ciffile["_model_site.radius_contact"][__pi1],ciffile['_geom.contact_distance_incr']) 360s 360s __pyallitems = {'_model_site.radius_contact', '_model_site.type_symbol', '_model_site.fract_xyz', '_model_site.index', '_model_site.radius_bond', '_model_site.mole_index', '_model_site.adp_matrix_beta', '_model_site.symop', '_model_site.adp_eigen_system', '_model_site.label', '_model_site.Cartn_xyz', '_model_site.display_colour'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_model_site.label'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range2 = range(len(ciffile[__pycitems[0]])) 360s for __pi2 in __loop_range2: 360s if ciffile["_model_site.symop"][__pi2]!='1_555': 360s continue 360s 360s radb = drel_runtime.drel_add(rb,ciffile["_model_site.radius_bond"][__pi2]) 360s 360s radc = drel_runtime.drel_add(rc,ciffile["_model_site.radius_contact"][__pi2]) 360s 360s label = ciffile["_model_site.label"][__pi2] 360s 360s __pyallitems = {'_space_group_symop.RT', '_space_group_symop.id', '_space_group_symop.operation_description', '_space_group_symop.R', '_space_group_symop.Seitz_matrix', '_space_group_symop.operation_xyz', '_space_group_symop.T'} 360s print('names in cat = %s' % repr(__pyallitems)) 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('names in cat -> %s' % repr(__pycitems)) 360s if len(__pycitems)==0: 360s __pydummy = ciffile['_space_group_symop.id'] 360s __pycitems = [a for a in __pyallitems if ciffile.has_key_or_alias(a)] 360s print('After category creation, names in cat ->' + repr(__pycitems)) 360s 360s __loop_range3 = range(len(ciffile[__pycitems[0]])) 360s for ns in __loop_range3: 360s 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]) 360s for i in range(drel_runtime.drel_dot(-1,2),2+1,1): 360s for j in range(drel_runtime.drel_dot(-1,2),2+1,1): 360s for k in range(drel_runtime.drel_dot(-1,2),2+1,1): 360s tran = list( StarList([i,j,k])) 360s bxyz = drel_runtime.drel_add(axyz,tran) 360s 360s cxyz = drel_runtime.drel_dot(ciffile['_atom_sites_cartn_transform.matrix'],bxyz) 360s 360s d = numpy.linalg.norm( numpy.subtract(cxyz,ciffile["_model_site.cartn_xyz"][__pi1])) 360s 360s if dradc: 360s continue 360s 360s 360s __dreltarget.update({'_geom_contact.atom_site_label_1':__dreltarget.get('_geom_contact.atom_site_label_1',[])+[ciffile["_model_site.label"][__pi1]]}) 360s __dreltarget.update({'_geom_contact.site_symmetry_1':__dreltarget.get('_geom_contact.site_symmetry_1',[])+[ciffile["_model_site.symop"][__pi1]]}) 360s __dreltarget.update({'_geom_contact.atom_site_label_2':__dreltarget.get('_geom_contact.atom_site_label_2',[])+[label]}) 360s __dreltarget.update({'_geom_contact.site_symmetry_2':__dreltarget.get('_geom_contact.site_symmetry_2',[])+[Symop( drel_runtime.drel_add(ns,1),tran,ciffile)]}) 360s __dreltarget.update({'_geom_contact.distance':__dreltarget.get('_geom_contact.distance',[])+[d]}) 360s 360s 360s 360s 360s 360s 360s 360s 360s 360s 360s 360s 360s Target id: _exptl_crystal.colour 360s Target id: _cell.reciprocal_length_b 360s Target id: _space_group_symop.r 360s Target id: _atom_sites_cartn_transform.matrix 360s Target id: _atom_sites_cartn_transform.mat_22 360s Target id: _atom_type_scat.dispersion_imag 360s Found explicit loop category alias: q for atom_type_scat 360s Target id: _cell.vector_c 360s Target id: _cell.reciprocal_angle_beta 360s Found explicit loop category alias: c for cell 360s Target id: _cell.atomic_mass 360s Target id: _atom_site_aniso.matrix_u 360s Found explicit loop category alias: a for atom_site_aniso 360s Target id: _cell.reciprocal_vector_b 360s Found explicit loop category alias: c for cell 360s 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 }"] 360s 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 }'] 360s 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 }"] 360s 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 }"] 360s 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 }"] 360s 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 }'] 361s 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 }'] 361s WARNING: no assignment to __dreltarget in 'SymKey' (this is OK for category methods) 361s def SymKey (s,ciffile): 361s if s=='.': 361s n = 1 361s 361s else: 361s n = int( s[0]) 361s 361s SymKey = n 361s 361s 361s return SymKey 361s 361s WARNING: no assignment to __dreltarget in 'Closest' (this is OK for category methods) 361s def Closest (v,w,ciffile): 361s d = numpy.subtract(v,w) 361s t = drel_runtime.drel_int( numpy.subtract(divmod( drel_runtime.drel_add(99.5,d),1.0)[1],d)) 361s 361s Closest = list( [drel_runtime.drel_add(v,t),t]) 361s 361s 361s return Closest 361s 361s WARNING: no assignment to __dreltarget in 'Symop' (this is OK for category methods) 361s def Symop (n,t,ciffile): 361s d = drel_runtime.drel_add(t,5) 361s 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])) 361s 361s 361s return Symop 361s 361s WARNING: no assignment to __dreltarget in 'SymLat' (this is OK for category methods) 361s def SymLat (s,ciffile): 361s if s[0]==' ': 361s v = StarList([5,5,5]) 361s 361s else: 361s v = StarList([int( s[2]),int( s[3]),int( s[4])]) 361s 361s SymLat = numpy.subtract(v,5) 361s 361s 361s return SymLat 361s 361s WARNING: no assignment to __dreltarget in 'AtomType' (this is OK for category methods) 361s def AtomType (s,ciffile): 361s m = len( s) 361s n = 1 361s 361s if m>1 and s[1] not in '0123456789': 361s n = 2 361s 361s 361s if m>2 and s[2] in '+-': 361s n = 3 361s 361s 361s if m>3 and s[3] in '+-': 361s n = 4 361s 361s 361s AtomType = s[0:n] 361s 361s 361s return AtomType 361s 361s Set sub_subject to space_group_symop 361s WARNING: no assignment to __dreltarget in 'SymEquiv' (this is OK for category methods) 361s def SymEquiv (c,x,ciffile): 361s s = ciffile.GetKeyedSemanticPacket(SymKey( c,ciffile),'space_group_symop') 361s 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)) 361s 361s 361s return SymEquiv 361s 361s WARNING: no assignment to __dreltarget in 'SeitzFromJones' (this is OK for category methods) 361s def SeitzFromJones (j,ciffile): 361s joneschrs = "123456xyz/,+- " 361s 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') 361s 361s axis = 0 361s 361s sign = 1 361s 361s inum = 0 361s 361s for i in range(0,numpy.subtract(len( j),1)+1,1): 361s c = j[i] 361s if c not in joneschrs: 361s print( 'illegal char in symmetry xyz') 361s 361s 361s if c==' ': 361s continue 361s 361s 361s if c==',': 361s axis = drel_runtime.aug_add(axis,1) 361s inum = 0 361s 361s sign = 1 361s 361s 361s elif c=='+': 361s sign = drel_runtime.drel_dot(+1,1) 361s 361s elif c=='-': 361s sign = drel_runtime.drel_dot(-1,1) 361s 361s elif c=='x': 361s s[axis,0] = sign 361s 361s elif c=='y': 361s s[axis,1] = sign 361s 361s elif c=='z': 361s s[axis,2] = sign 361s 361s else: 361s if inum==0: 361s m = int( c) 361s 361s if inum==1 and c!='/': 361s print( 'illegal num in symmetry xyz') 361s 361s 361s if inum==2: 361s n = int( c) 361s if n==5: 361s print( 'illegal translation in symmetry xyz') 361s 361s 361s s[axis,3] = divmod( drel_runtime.drel_add(10.,numpy.true_divide(float( drel_runtime.drel_dot(sign,m)),float( n))),1.)[1] 361s 361s sign = 1 361s 361s 361s 361s inum = drel_runtime.aug_add(inum,1) 361s 361s 361s 361s 361s 361s SeitzFromJones = s 361s 361s 361s return SeitzFromJones 361s 361s demo_dic0.1.1 is a DDLm dictionary 361s Import mode All applied to following frames 361s [] 361s Loopable cats:['diffrn_detector_monolithic_element', 'simple_data_axis', 'array_data', 'array_structure_list_section', 'diffrn_detector', 'array_structure', 'scan_array_data', 'simple_array_axis', 'diffrn_radiation', 'array_structure_list', 'goniometer_axis', 'diffrn_scan_frame_monitor', 'diffrn_data_frame', 'diffrn_scan_axis', 'axis', 'diffrn_measurement', 'diffrn_refln', 'diffrn_scan', 'diffrn_scan_frame', 'array_element_size', 'full_frame', 'diffrn_radiation_wavelength', 'diffrn_detector_monolithic', 'array_structure_list_axis', 'diffrn_scan_frame_axis', 'diffrn_measurement_axis', 'diffrn_scan_simple_frames', 'diffrn_scan_simple', 'diffrn_detector_axis', 'array_intensities', 'detector_axis', 'diffrn_detector_element'] 361s Expansion list:{} 361s Expansion cat/obj values: {} 361s Keys for categories{'diffrn_detector_monolithic_element': [['_diffrn_detector_monolithic_element.key']], 'simple_data_axis': [['_simple_data_axis.id']], 'array_data': [['_array_data.binary_id']], 'array_structure_list_section': [['_array_structure_list_section.id', '_array_structure_list_section.array_id', '_array_structure_list_section.index']], 'diffrn_detector': [['_diffrn_detector.diffrn_id', '_diffrn_detector.id']], 'array_structure': [['_array_structure.id']], 'scan_array_data': [['_scan_array_data.scan_id']], 'simple_array_axis': [['_detector_axis.id']], 'diffrn_radiation': [['_diffrn_radiation.diffrn_id']], 'array_structure_list': [['_array_structure_list.array_id', '_array_structure_list.index']], 'goniometer_axis': [['_goniometer_axis.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_data_frame': [['_diffrn_data_frame.id', '_diffrn_data_frame.detector_element_id', '_diffrn_data_frame.scan_id']], 'diffrn_scan_axis': [['_diffrn_scan_axis.scan_id', '_diffrn_scan_axis.axis_id']], 'axis': [['_axis.id', '_axis.equipment']], 'diffrn_measurement': [['_diffrn_measurement.device', '_diffrn_measurement.diffrn_id', '_diffrn_measurement.id']], 'diffrn_refln': [['_diffrn_refln.diffrn_id', '_diffrn_refln.id', '_diffrn_refln.frame_id']], 'diffrn_scan': [['_diffrn_scan.id']], 'diffrn_scan_frame': [['_diffrn_scan_frame.scan_id', '_diffrn_scan_frame.frame_id']], 'array_element_size': [['_array_element_size.array_id', '_array_element_size.index']], 'full_frame': [['_full_frame.id']], 'diffrn_radiation_wavelength': [['_diffrn_radiation_wavelength.id']], 'diffrn_detector_monolithic': [['_diffrn_detector_monolithic.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']], 'diffrn_measurement_axis': [['_diffrn_measurement_axis.measurement_device', '_diffrn_measurement_axis.measurement_id', '_diffrn_measurement_axis.axis_id']], 'diffrn_scan_simple_frames': [['_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_id']], 'diffrn_scan_simple': [['_diffrn_scan_simple.scan_id']], 'diffrn_detector_axis': [['_diffrn_detector_axis.detector_id', '_diffrn_detector_axis.axis_id']], 'array_intensities': [['_array_intensities.binary_id']], 'detector_axis': [['_detector_axis.id']], 'diffrn_detector_element': [['_diffrn_detector_element.id', '_diffrn_detector_element.detector_id']]} 361s Doing full dictionary initialisation 361s Target id: _diffrn_detector_monolithic_element.key 361s Target id: simple_data_axis 361s Set sub_subject to diffrn_scan 361s Set sub_subject to full_frame 361s Set sub_subject to diffrn_scan_simple 361s WARNING: no assignment to __dreltarget in 'simple_data_axis' (this is OK for category methods) 361s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s scan_id = ciffile["_scan_array_data.scan_id"][__pi1] 361s one_frame_id = getattr(ciffile.GetKeyedSemanticPacket(scan_id,'diffrn_scan'),'_diffrn_scan.frame_id_start') 361s 361s frame_key = StarList([scan_id,one_frame_id]) 361s 361s one_array = getattr(ciffile.GetKeyedSemanticPacket(frame_key,'full_frame'),'_full_frame.array_id') 361s 361s maxprec = 0 361s 361s __pyallitems = {'_array_structure_list.index', '_array_structure_list.id', '_array_structure_list.dimension', '_array_structure_list.precedence', '_array_structure_list.array_id', '_array_structure_list.axis_set_id', '_array_structure_list.array_section_id', '_array_structure_list.direction'} 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['_array_structure_list.array_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 __pi2 in __loop_range2: 361s if ciffile["_array_structure_list.array_id"][__pi2]==one_array: 361s setid = ciffile["_array_structure_list.axis_set_id"][__pi2] 361s precedence = ciffile["_array_structure_list.precedence"][__pi2] 361s 361s maxprec = max( StarList([maxprec,precedence])) 361s 361s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi3 in __loop_range3: 361s if ciffile["_array_structure_list_axis.axis_set_id"][__pi3]==setid: 361s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 361s __dreltarget.update({'_simple_data_axis.id':__dreltarget.get('_simple_data_axis.id',[])+[ciffile["_array_structure_list_axis.axis_id"][__pi3]]}) 361s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[precedence]}) 361s 361s 361s 361s 361s 361s 361s 361s __dreltarget.update({'_simple_data_axis.scan_id':__dreltarget.get('_simple_data_axis.scan_id',[])+[scan_id]}) 361s __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')]}) 361s __dreltarget.update({'_simple_data_axis.precedence':__dreltarget.get('_simple_data_axis.precedence',[])+[drel_runtime.drel_add(maxprec,1)]}) 361s 361s 361s 361s 361s Target id: array_data 361s WARNING: no assignment to __dreltarget in 'array_data' (this is OK for category methods) 361s __pyallitems = {'_diffrn_scan_simple_frames.binary_id', '_diffrn_scan_simple_frames.array_id', '_diffrn_scan_simple_frames.array_data', '_diffrn_scan_simple_frames.id', '_diffrn_scan_simple_frames.frame_number', '_diffrn_scan_simple_frames.frame_id', '_diffrn_scan_simple_frames.scan_id', '_diffrn_scan_simple_frames.element_id', '_diffrn_scan_simple_frames.axis_id'} 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['_diffrn_scan_simple_frames.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 __pi2 in __loop_range2: 361s __dreltarget.update({'_array_data.array_id':__dreltarget.get('_array_data.array_id',[])+[ciffile["_diffrn_scan_simple_frames.array_id"][__pi2]]}) 361s __dreltarget.update({'_array_data.binary_id':__dreltarget.get('_array_data.binary_id',[])+[ciffile["_diffrn_scan_simple_frames.binary_id"][__pi2]]}) 361s __dreltarget.update({'_array_data.as_integers':__dreltarget.get('_array_data.as_integers',[])+[ciffile["_diffrn_scan_simple_frames.array_data"][__pi2]]}) 361s 361s 361s 361s 361s Target id: _diffrn_scan_simple.axis_id 361s Found explicit loop category alias: dss for diffrn_scan_simple 361s Target id: _simple_array_axis.vector_convention2 361s Found explicit loop category alias: saa for simple_array_axis 361s Target id: _array_structure_list_axis.id 361s Target id: scan_array_data 361s WARNING: no assignment to __dreltarget in 'scan_array_data' (this is OK for category methods) 361s __pyallitems = {'_diffrn_scan_simple.scan_id', '_diffrn_scan_simple.axis_id'} 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['_'] 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 __dreltarget.update({'_scan_array_data.scan_id':__dreltarget.get('_scan_array_data.scan_id',[])+[ciffile["_diffrn_scan_simple.scan_id"][__pi1]]}) 361s 361s 361s 361s Target id: simple_array_axis 361s WARNING: no assignment to __dreltarget in 'simple_array_axis' (this is OK for category methods) 361s seen_sets = list() 361s seen_axes = list() 361s coupled_sets = list() 361s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s if ciffile["_array_structure_list_axis.axis_id"][__pi1] not in seen_axes: 361s seen_axes = drel_runtime.aug_append(seen_axes,ciffile["_array_structure_list_axis.axis_id"][__pi1]) 361s 361s if ciffile["_array_structure_list_axis.axis_set_id"][__pi1] not in seen_sets: 361s seen_sets = drel_runtime.aug_append(seen_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 361s 361s else: 361s coupled_sets = drel_runtime.aug_append(coupled_sets,ciffile["_array_structure_list_axis.axis_set_id"][__pi1]) 361s 361s 361s 361s coupled_axes = list() 361s __pyallitems = {'_array_structure_list_axis.displacement_increment', '_array_structure_list_axis.axis_set_id', '_array_structure_list_axis.fract_displacement_increment', '_array_structure_list_axis.radial_pitch', '_array_structure_list_axis.fract_displacement', '_array_structure_list_axis.reference_displacement', '_array_structure_list_axis.variant', '_array_structure_list_axis.angle', '_array_structure_list_axis.id', '_array_structure_list_axis.axis_id', '_array_structure_list_axis.angular_pitch', '_array_structure_list_axis.displacement', '_array_structure_list_axis.angle_increment', '_array_structure_list_axis.reference_angle'} 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['_array_structure_list_axis.axis_set_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 __pi2 in __loop_range2: 361s if ciffile["_array_structure_list_axis.axis_set_id"][__pi2] in coupled_sets: 361s coupled_axes = drel_runtime.aug_append(coupled_axes,ciffile["_array_structure_list_axis.axis_id"][__pi2]) 361s 361s 361s __pyallitems = {'_axis.offset', '_axis.equipment_component', '_axis.key', '_axis.vector[3]', '_axis.rotation_axis', '_axis.vector_convention2', '_axis.vector[2]', '_axis.system', '_axis.equipment', '_axis.offset_convention2', '_axis.offset[3]', '_axis.id', '_axis.offset[1]', '_axis.offset[2]', '_axis.vector[1]', '_axis.rotation', '_axis.type', '_axis.depends_on', '_axis.vector'} 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['_axis.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 __pi2 in __loop_range2: 361s if ciffile["_axis.id"][__pi2] in seen_axes and ciffile["_axis.id"][__pi2] not in coupled_axes: 361s __dreltarget.update({'_simple_array_axis.id':__dreltarget.get('_simple_array_axis.id',[])+[ciffile["_axis.id"][__pi2]]}) 361s __dreltarget.update({'_simple_array_axis.vector':__dreltarget.get('_simple_array_axis.vector',[])+[ciffile["_axis.vector"][__pi2]]}) 361s __dreltarget.update({'_simple_array_axis.offset':__dreltarget.get('_simple_array_axis.offset',[])+[ciffile["_axis.offset"][__pi2]]}) 361s __dreltarget.update({'_simple_array_axis.type':__dreltarget.get('_simple_array_axis.type',[])+[ciffile["_axis.type"][__pi2]]}) 361s 361s 361s 361s 361s Target id: _diffrn_scan_frame.key 361s Target id: _array_structure_list.id 361s Target id: _axis.vector[3] 361s Target id: _scan_array_data.array_data 361s Found explicit loop category alias: sad for scan_array_data 361s Set sub_subject to diffrn_scan 361s Set sub_subject to diffrn_scan_frame 361s Set sub_subject to full_frame 361s Set sub_subject to array_data 361s Target id: _diffrn_scan_simple_frames.id 361s Found explicit loop category alias: dssf for diffrn_scan_simple_frames 361s Target id: _diffrn_scan.frame_id_start 361s Found explicit loop category alias: ds for diffrn_scan 361s Target id: _full_frame.frame_id 361s Target id: _diffrn_detector.number_of_elements 361s Found explicit loop category alias: dd for diffrn_detector 361s Target id: diffrn_scan_frame 361s WARNING: no assignment to __dreltarget in 'diffrn_scan_frame' (this is OK for category methods) 361s __dreltarget.update({'_diffrn_scan_frame.scan_id':__dreltarget.get('_diffrn_scan_frame.scan_id',[])+[__w0]}) 361s __dreltarget.update({'_diffrn_scan_frame.frame_id':__dreltarget.get('_diffrn_scan_frame.frame_id',[])+[__w1]}) 361s __dreltarget.update({'_diffrn_scan_frame.frame_number':__dreltarget.get('_diffrn_scan_frame.frame_number',[])+[__w2]}) 361s 361s 361s 361s Target id: _axis.offset_convention2 361s Target id: _axis.vector[1] 361s Target id: _axis.vector 361s Target id: _axis.vector_convention2 361s Target id: _diffrn_data_frame.key 361s Found explicit loop category alias: ddf for diffrn_data_frame 361s Target id: _full_frame.id 361s Target id: _diffrn_scan.number_of_detectors 361s Target id: _axis.key 361s Target id: _axis.vector[2] 361s Target id: diffrn_scan_simple_frames 361s WARNING: no assignment to __dreltarget in 'diffrn_scan_simple_frames' (this is OK for category methods) 361s __pyallitems = {'_scan_array_data.array_data', '_scan_array_data.scan_id'} 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['_scan_array_data.scan_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_range1 = range(len(ciffile[__pycitems[0]])) 361s for __pi1 in __loop_range1: 361s for frame_no in range(1,len( ciffile["_scan_array_data.array_data"][__pi1])+1,1): 361s __dreltarget.update({'_diffrn_scan_simple_frames.frame_number':__dreltarget.get('_diffrn_scan_simple_frames.frame_number',[])+[frame_no]}) 361s __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)]]}) 361s __dreltarget.update({'_diffrn_scan_simple_frames.scan_id':__dreltarget.get('_diffrn_scan_simple_frames.scan_id',[])+[ciffile["_scan_array_data.scan_id"][__pi1]]}) 361s __dreltarget.update({'_diffrn_scan_simple_frames.frame_id':__dreltarget.get('_diffrn_scan_simple_frames.frame_id',[])+[drel_runtime.drel_add('Frame',str( frame_no))]}) 361s __dreltarget.update({'_diffrn_scan_simple_frames.array_id':__dreltarget.get('_diffrn_scan_simple_frames.array_id',[])+['Array1']}) 361s __dreltarget.update({'_diffrn_scan_simple_frames.binary_id':__dreltarget.get('_diffrn_scan_simple_frames.binary_id',[])+[str( frame_no)]}) 361s __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))])]}) 361s 361s 361s 361s 361s Target id: _diffrn_scan_axis.key 361s Target id: _simple_array_axis.offset_convention2 361s Found explicit loop category alias: saa for simple_array_axis 361s Target id: _axis.offset 361s Target id: _diffrn_scan.number_of_scanned_axes 361s Found explicit loop category alias: ds for diffrn_scan 361s Target id: _diffrn_detector_element.key 361s Target id: _diffrn_data_frame.detector_element_key 361s Target id: _full_frame.scan_id 361s All recursive calls will set allow_defaults to False 361s Recursion watch: call stack: ['_detector_axis.id'] 361s Aliases for _detector_axis.id: [] 361s **Now constructing category detector_axis using DDLm attributes** 361s _axis.equipment: is_value False provide_value False value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 361s Recursion watch: call stack: ['_detector_axis.id', '_axis.key'] 361s Aliases for _axis.key: [] 361s Executing function for _axis.key: 361s _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'] 361s _axis.equipment: is_value False provide_value True value ['goniometer', 'source', 'gravity', 'detector', 'detector', 'detector', 'detector', 'detector', 'detector'] 361s Function passed variables 'goniometer_phi' 'goniometer' 361s Function passed variables 'source' 'source' 361s Function passed variables 'gravity' 'gravity' 361s Function passed variables 'detector_z' 'detector' 361s Function passed variables 'detector_y' 'detector' 361s Function passed variables 'detector_x' 'detector' 361s Function passed variables 'detector_pitch' 'detector' 361s Function passed variables 'element_x' 'detector' 361s Function passed variables 'element_y' 'detector' 361s Adding _axis.key, found pre-existing names: ['_axis.depends_on', '_axis.offset[2]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[3]', '_axis.id', '_axis.vector[1]', '_axis.type', '_axis.vector[2]', '_axis.offset[1]'] 361s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 361s _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']] 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: ['_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']} 361s 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']] 361s Source dataname set: {'offset_2', 'rotation', 'offset_3', 'rotation_axis', 'equipment_component', 'depends_on', 'system', 'vector_1', 'offset', 'offset_1', 'offset_convention2', 'vector', 'equipment', 'type', 'vector_2', 'key', 'id', 'vector_3', 'vector_convention2'} 361s Target dataname set: {'vector', 'type', 'offset', 'id', 'vector_convention2'} 361s Projecting through following datanames from axis to detector_axis{'vector', 'type', 'offset', 'vector_convention2'} 361s _axis.key: is_value False provide_value False value [['goniometer_phi', 'goniometer'], ['source', 'source'], ['gravity', 'gravity'], ['detecto.r_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 361s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector'] 361s Aliases for _axis.vector: [] 361s Executing function for _axis.vector: 361s _axis.vector[1]: is_value False provide_value True value ['1', '0', '0', '0', '0', '1', '0', '1', '0'] 361s _axis.vector[2]: is_value False provide_value True value ['0', '0', '-1', '0', '1', '0', '1', '0', '1'] 361s _axis.vector[3]: is_value False provide_value True value ['0', '1', '0', '-1', '0', '0', '0', '0', '0'] 361s Function passed variables 1.0 0.0 0.0 361s Function passed variables 0.0 0.0 1.0 361s Function passed variables 0.0 -1.0 0.0 361s Function passed variables 0.0 0.0 -1.0 361s Function passed variables 0.0 1.0 0.0 361s Function passed variables 1.0 0.0 0.0 361s Function passed variables 0.0 1.0 0.0 361s Function passed variables 1.0 0.0 0.0 361s Function passed variables 0.0 1.0 0.0 361s Adding _axis.vector, found pre-existing names: ['_axis.depends_on', '_axis.offset[2]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[3]', '_axis.id', '_axis.vector[1]', '_axis.type', '_axis.key', '_axis.vector[2]', '_axis.offset[1]'] 361s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 361s _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]] 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: ['_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']} 361s 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]] 361s _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']] 361s _axis.type: is_value False provide_value False value ['rotation', 'general', 'general', 'translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 361s _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']] 361s Recursion watch: call stack: ['_detector_axis.id', '_axis.offset'] 361s Aliases for _axis.offset: [] 361s Executing function for _axis.offset: 361s _axis.offset[1]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '-105.108', '0'] 361s _axis.offset[2]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '107.865', '0'] 361s _axis.offset[3]: is_value False provide_value True value ['0', '0', '0', '0', '0', '0', '0', '0', '0'] 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables 0.0 0.0 0.0 361s Function passed variables -105.108 107.865 0.0 361s Function passed variables 0.0 0.0 0.0 361s Adding _axis.offset, found pre-existing names: ['_axis.depends_on', '_axis.offset[2]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[3]', '_axis.id', '_axis.vector[1]', '_axis.vector', '_axis.type', '_axis.key', '_axis.vector[2]', '_axis.offset[1]'] 361s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 361s _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]] 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: ['_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']} 361s 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]] 361s _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']] 361s Recursion watch: call stack: ['_detector_axis.id', '_axis.vector_convention2'] 361s Aliases for _axis.vector_convention2: [] 361s Executing function for _axis.vector_convention2: 361s _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]] 361s Function passed variables array([1., 0., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([0., 0., 1.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([0., 0., 1.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([ 0., -1., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([ 0., -1., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([ 0., 0., -1.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([ 0., 0., -1.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([0., 1., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([1., 0., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([0., 1., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([1., 0., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([1., 0., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Function passed variables array([0., 1., 0.]) 361s Multiply -1 and 1 361s Multiply -1 and 1 361s Multiply array([0., 1., 0.]) and array([[-1, 0, 0], 361s [ 0, 1, 0], 361s [ 0, 0, -1]]) 361s Adding _axis.vector_convention2, found pre-existing names: ['_axis.depends_on', '_axis.offset[2]', '_axis.vector[3]', '_axis.equipment', '_axis.offset[3]', '_axis.id', '_axis.vector[1]', '_axis.vector', '_axis.type', '_axis.key', '_axis.vector[2]', '_axis.offset', '_axis.offset[1]'] 361s _axis.depends_on: is_value False provide_value False value ['.', '.', '.', '.', 'DETECTOR_Z', 'DETECTOR_Y', 'DETECTOR_X', 'DETECTOR_PITCH', 'ELEMENT_X'] 361s _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]] 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: ['_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', '_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']} 361s 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]] 361s Adding _detector_axis.id, found pre-existing names: [] 361s _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']] 361s _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']] 361s _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']] 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: ['_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', '_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'], 17: ['_detector_axis.id']} 361s Adding _detector_axis.vector, found pre-existing names: ['_detector_axis.id'] 361s _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']] 361s _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]] 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: ['_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', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector']} 361s Adding _detector_axis.type, found pre-existing names: ['_detector_axis.id', '_detector_axis.vector'] 361s _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']] 361s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 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: ['_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', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type']} 361s Adding _detector_axis.offset, found pre-existing names: ['_detector_axis.type', '_detector_axis.id', '_detector_axis.vector'] 361s _detector_axis.type: is_value False provide_value False value ['translation', 'translation', 'translation', 'rotation', 'translation', 'translation'] 361s _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]] 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: ['_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', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset']}..... 362s Adding _detector_axis.vector_convention2, found pre-existing names: ['_detector_axis.offset', '_detector_axis.type', '_detector_axis.id', '_detector_axis.vector'] 362s _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]] 362s _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]] 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: ['_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', '_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'], 17: ['_detector_axis.id', '_detector_axis.vector', '_detector_axis.type', '_detector_axis.offset', '_detector_axis.vector_convention2']} 362s Fixing item order for ['_detector_axis.id'] 362s **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': [[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_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]]} 362s 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']] 362s q is [['detector_z', 'detector'], ['detector_y', 'detector'], ['detector_x', 'detector'], ['detector_pitch', 'detector'], ['element_x', 'detector'], ['element_y', 'detector']] 362s DDL_DIC3.11.05 is a DDLm dictionary 362s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 362s DDL_DIC3.11.05 is a DDLm dictionary 362s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 362s DDL_DIC3.11.05 is a DDLm dictionary 362s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 362s DDL_DIC3.11.05 is a DDLm dictionary 362s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 362s DDL_DIC3.11.05 is a DDLm dictionary 362s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 362s Expansion list:{} 362s Expansion cat/obj values: {} 362s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 362s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default']........ 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s New name: _external_cat.junkjunk 363s New name: _some_other_cat.more_junk 363s 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'] 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.08 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s New name: _external_cat.junkjunk 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default']....../usr/lib/python3.12/unittest/case.py:586: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 363s self.setUp() 363s ResourceWarning: Enable tracemalloc to get the object allocation traceback 363s ............../tmp/autopkgtest.wa25b8/build.hN4/src/TestPyCIFRW.py:752: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test.cif' mode='r' encoding='UTF-8'> 363s cif_as_text = open('tests/test.cif','r').read() 363s ResourceWarning: Enable tracemalloc to get the object allocation traceback 363s .... 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s New name: _description.junkjunk 363s Real name for new definition is _description.junkjunk 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s New name: _description.junkjunk 363s 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'] 363s Writing DDL_DIC, 363s All blocks output. 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s DDL_DIC3.11.05 is a DDLm dictionary 363s Loopable cats:['description_example', 'dictionary_xref', 'category_key', 'method', 'alias', 'enumeration_set', 'dictionary_valid', 'dictionary_audit', 'enumeration_default'] 363s Expansion list:{} 363s Expansion cat/obj values: {} 363s Keys for categories{'description_example': [['_description_example.case']], 'dictionary_xref': [['_dictionary_xref.code']], 'category_key': [['_category_key.name']], 'method': [['_method.purpose']], 'alias': [['_alias.definition_id']], 'enumeration_set': [['_enumeration_set.state']], 'dictionary_valid': [['_dictionary_valid.application']], 'dictionary_audit': [['_dictionary_audit.version']], 'enumeration_default': [['_enumeration_default.index']]} 363s [(5.65, None), (-76.24, 0.03), (8.0, 2.0), (6240.0, 30.0), (552000.0, 2000.0)] 363s WARNING: ValidCifFile will be removed in the next release. 363s anbf_novel1.0 is a DDL1 dictionary 363s 1 invalid items found 363s 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s WARNING: tests/test3_latin1.cif violates standard (latin1 encoding instead of UTF8). 363s Writing Testblock, 363s All blocks output. 363s Writing tough_one, 363s Found line folded string for prefixing... 363s All blocks output. 363s Found prefix CIF:> 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, 363s All blocks output. 363s Writing Testblock, .6:17: Trying to find one of data_value_1, start_sc_line 363s > _item_3 [can_have_bracket_here_if_1.0] 363s > ^ 363s ....6:17: Trying to find one of data_value_1, start_sc_line 363s > _item_3 [can_have_bracket_here_if_1.0] 363s > ^ 364s ................................./tmp/autopkgtest.wa25b8/build.hN4/src/TestPyCIFRW.py:840: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 364s open(self.testfile,"w").write(self.cf.WriteOut()) 364s ResourceWarning: Enable tracemalloc to get the object allocation traceback 364s ./tmp/autopkgtest.wa25b8/build.hN4/src/TestPyCIFRW.py:820: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 364s open(self.testfile,"w").write(self.cf.WriteOut()) 364s ResourceWarning: Enable tracemalloc to get the object allocation traceback 364s ./tmp/autopkgtest.wa25b8/build.hN4/src/TestPyCIFRW.py:831: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/test_3.cif' mode='w' encoding='UTF-8'> 364s open(self.testfile,"w").write(self.cf.WriteOut()) 364s ResourceWarning: Enable tracemalloc to get the object allocation traceback 364s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 364s > _item_1 ''' ''' ''' 364s > ^ 364s .3:17: Trying to find one of save_end, LBLOCK, data_name, save_heading, END, data_heading 364s > _item_1 """ """ """ 364s > ^ 364s ./tmp/autopkgtest.wa25b8/build.hN4/src/TestPyCIFRW.py:949: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 364s s = open("tests/cif_template.cif","r").read() 364s ResourceWarning: Enable tracemalloc to get the object allocation traceback 364s ./usr/lib/python3/dist-packages/CifFile/StarFile.py:2413: ResourceWarning: unclosed file <_io.TextIOWrapper name='tests/cif_template.cif' mode='r' encoding='UTF-8'> 364s template_string = open(template_file).read() 364s ResourceWarning: Enable tracemalloc to get the object allocation traceback 364s .. 364s ---------------------------------------------------------------------- 364s Ran 182 tests in 103.644s 364s 364s OK (skipped=1, expected failures=2) 364s 364s All blocks output. 364s Writing Test, 364s All blocks output. 364s 364s loop_ 364s _Item_Name_1 364s _item_name#2 364s _item_%$#3 364s 1 'hello' 15.462 364s 2 'good_bye' -99.34 364s 3 'a space' 10804 364s 4 '# 4' 0.0001 364s _non_loop_item 'Non loop string item' 364s _number_item 15.65 364s _planet 'Saturn' 364s _satellite 'Titan' 364s _rings 'True' 364s loop_ 364s _ck_1 364s _Ck_2 364s _stuff 364s '1' 'ho' 'Q' 364s '1' 'ho' 'W' 364s '1' 'ho' 'E' 364s '2' 'ho' 'R' 364s '2' 'ho' 'T' 364s '2' 'ho' 'Y' 364s '3' 'ho' 'U' 364s '3' 'ho' 'I' 364s '3' 'ho' 'O' 364s Compound keyed packet: ['2', 'b', 'Y'] 364s Keyed packet: [2, 'good_bye', -99.34] 364s Test pack: [1, 'hello', 15.462] 364s Test pack: [2, 'good_bye', -99.34] 364s Test pack: [3, 'a space', 10804] 364s Test pack: [4, '# 4', 0.0001] 364s Keyed packet: ['C4A', '0.7192(3)', '-0.0050(2)', '0.9236(3)', '0.0383(7)', 'Uani', 'd', '.', '1', '.', '.', 'C'] 364s Keyed packet: ['C4A', '0.0371(16)', '0.0312(15)', '0.0445(17)', '-0.0042(12)', '-0.0060(13)', '-0.0019(13)'] 364s Before packet removal 364s 364s loop_ 364s _Item_Name_1 364s _item_name#2 364s _item_%$#3 364s 1 'hello' 15.462 364s 2 'good_bye' -99.34 364s 3 'a space' 10804 364s 4 '# 4' 0.0001 364s _non_loop_item 'Non loop string item' 364s _number_item 15.65 364s _planet 'Saturn' 364s _satellite 'Titan' 364s _rings 'True' 364s loop_ 364s _ck_1 364s _Ck_2 364s _stuff 364s '1' 'r' 'Q' 364s '1' 'g' 'W' 364s '1' 'b' 'E' 364s '2' 'r' 'R' 364s '2' 'g' 'T' 364s '2' 'b' 'Y' 364s '3' 'r' 'U' 364s '3' 'g' 'I' 364s '3' 'b' 'O' 364s After packet 3 removal: 364s Keyed packet: [2, 'good_bye', -99.34] 364s Keyed packet: [4, '# 4', 0.0001] 364s After packet removal: 364s 364s loop_ 364s _Item_Name_1 364s _item_name#2 364s _item_%$#3 364s 1 'hello' 15.462 364s 2 'good_bye' -99.34 364s 4 '# 4' 0.0001 364s _non_loop_item 'Non loop string item' 364s _number_item 15.65 364s _planet 'Saturn' 364s _satellite 'Titan' 364s _rings 'True' 364s loop_ 364s _ck_1 364s _Ck_2 364s _stuff 364s '1' 'r' 'Q' 364s '1' 'g' 'W' 364s '1' 'b' 'E' 364s '2' 'r' 'R' 364s '2' 'g' 'T' 364s '2' 'b' 'Y' 364s '3' 'r' 'U' 364s '3' 'g' 'I' 364s '3' 'b' 'O' 364s Writing Toplevel, 364s All blocks output. 364s 364s ########################################################################## 364s # Crystallographic Information Format file 364s # Produced by PyCifRW module 364s # 364s # This is a CIF file. CIF has been adopted by the International 364s # Union of Crystallography as the standard for data archiving and 364s # transmission. 364s # 364s # For information on this file format, follow the CIF links at 364s # http://www.iucr.org 364s ########################################################################## 364s 364s data_Toplevel 364s 364s 364s save_1 364s 364s _s1_item1 b 364s 364s save_ 364s 364s 364s save_12 364s 364s _s12_item1 c 364s 364s save_ 364s 364s 364s save_13 364s 364s _s13_item1 d 364s 364s save_ 364s 364s 364s save_2 364s 364s _s2_item1 f 364s 364s save_ 364s 364s 364s save_21 364s 364s _s21_item1 g 364s 364s save_ 364s 364s 364s save_211 364s 364s _s211_item1 h 364s 364s save_ 364s 364s 364s save_212 364s 364s _s212_item1 i 364s 364s save_ 364s 364s 364s save_22 364s 364s _s22_item1 j 364s 364s save_ 364s 364s 364s save_toplevel 364s 364s _item_1 k 364s 364s save_ 364s 364s _item_1 a 364s _item_2 e 364s Writing testblock, 364s All blocks output. 364s Writing testblock, 364s All blocks output. 364s vector is ['1', '2', '3'] 364s Writing testblock, 364s All blocks output. 364s vector is [['1', '2', '3'], ['11', '12', '13'], ['-1.0', '1.0', '0.0']] 364s next end 1 364s next end 78 364s Start 11, last_end 1 364s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 364s Start 29, last_end 1 364s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 364s next end 1 364s next end 78 364s Start 11, last_end 1 364s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 364s Start 29, last_end 1 364s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 364s next end 1 364s next end 78 364s Start 11, last_end 1 364s _enumeration_set.state: {'dataname': '_enumeration_set.state', 'name_pos': 4, 'column': 11} 364s Start 29, last_end 1 364s _enumeration_set.detail: {'dataname': '_enumeration_set.detail', 'name_pos': 4, 'delimiter': '"', 'column': 29} 364s Writing test, 364s All blocks output. 364s autopkgtest [19:09:27]: test command1: -----------------------] 369s autopkgtest [19:09:32]: test command1: - - - - - - - - - - results - - - - - - - - - - 369s command1 PASS 372s autopkgtest [19:09:35]: test pybuild-autopkgtest: preparing testbed 384s Reading package lists... 385s Building dependency tree... 385s Reading state information... 385s Starting pkgProblemResolver with broken count: 0 385s Starting 2 pkgProblemResolver with broken count: 0 385s Done 386s The following additional packages will be installed: 386s autoconf automake autopoint autotools-dev build-essential cpp cpp-14 386s cpp-14-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper debugedit 386s dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 386s g++-14-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-14 386s gcc-14-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 386s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 386s libcrypt-dev libdebhelper-perl libexpat1-dev 386s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 386s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 386s libpython3-dev libpython3.12-dev libpython3.12t64 libstdc++-14-dev libtool 386s libubsan1 libxpm4 linux-libc-dev m4 noweb po-debconf 386s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 386s python3-iniconfig python3-packaging python3-pluggy python3-pytest 386s python3.12-dev rpcsvc-proto tex-common zlib1g-dev 386s Suggested packages: 386s autoconf-archive gnu-standards autoconf-doc cpp-doc gcc-14-locales 386s cpp-14-doc dh-make flit python3-build python3-installer python3-wheel 386s gcc-14-doc gcc-multilib manpages-dev flex bison gdb gcc-doc 386s gdb-arm-linux-gnueabihf gettext-doc libasprintf-dev libgettextpo-dev 386s libc-devtools glibc-doc libstdc++-14-doc libtool-doc gfortran 386s | fortran95-compiler gcj-jdk m4-doc libmail-box-perl 386s Recommended packages: 386s manpages manpages-dev libarchive-cpio-perl javascript-common libltdl-dev 386s texlive libmail-sendmail-perl 386s The following NEW packages will be installed: 386s autoconf automake autopkgtest-satdep autopoint autotools-dev build-essential 386s cpp cpp-14 cpp-14-arm-linux-gnueabihf cpp-arm-linux-gnueabihf debhelper 386s debugedit dh-autoreconf dh-python dh-strip-nondeterminism dwz g++ g++-14 386s g++-14-arm-linux-gnueabihf g++-arm-linux-gnueabihf gcc gcc-14 386s gcc-14-arm-linux-gnueabihf gcc-arm-linux-gnueabihf gettext iconx 386s intltool-debian libarchive-zip-perl libasan8 libc-dev-bin libc6-dev libcc1-0 386s libcrypt-dev libdebhelper-perl libexpat1-dev 386s libfile-stripnondeterminism-perl libgcc-14-dev libgomp1 libisl23 386s libjs-jquery libjs-sphinxdoc libjs-underscore libmpc3 libpython3-all-dev 386s libpython3-dev libpython3.12-dev libpython3.12t64 libstdc++-14-dev libtool 386s libubsan1 libxpm4 linux-libc-dev m4 noweb po-debconf 386s pybuild-plugin-autopkgtest python3-all python3-all-dev python3-dev 386s python3-iniconfig python3-packaging python3-pluggy python3-pytest 386s python3.12-dev rpcsvc-proto tex-common zlib1g-dev 386s 0 upgraded, 67 newly installed, 0 to remove and 0 not upgraded. 386s Need to get 64.1 MB/64.1 MB of archives. 386s After this operation, 189 MB of additional disk space will be used. 386s Get:1 /tmp/autopkgtest.wa25b8/2-autopkgtest-satdep.deb autopkgtest-satdep armhf 0 [804 B] 386s Get:2 http://ftpmaster.internal/ubuntu plucky/main armhf m4 armhf 1.4.19-4build1 [235 kB] 386s Get:3 http://ftpmaster.internal/ubuntu plucky/main armhf autoconf all 2.72-3 [382 kB] 386s Get:4 http://ftpmaster.internal/ubuntu plucky/main armhf autotools-dev all 20220109.1 [44.9 kB] 386s Get:5 http://ftpmaster.internal/ubuntu plucky/main armhf automake all 1:1.16.5-1.3ubuntu1 [558 kB] 386s Get:6 http://ftpmaster.internal/ubuntu plucky/main armhf autopoint all 0.22.5-2 [616 kB] 386s Get:7 http://ftpmaster.internal/ubuntu plucky/main armhf libc-dev-bin armhf 2.40-1ubuntu3 [19.2 kB] 386s Get:8 http://ftpmaster.internal/ubuntu plucky/main armhf linux-libc-dev armhf 6.11.0-8.8 [1628 kB] 387s Get:9 http://ftpmaster.internal/ubuntu plucky/main armhf libcrypt-dev armhf 1:4.4.36-4build1 [120 kB] 387s Get:10 http://ftpmaster.internal/ubuntu plucky/main armhf rpcsvc-proto armhf 1.4.2-0ubuntu7 [62.2 kB] 387s Get:11 http://ftpmaster.internal/ubuntu plucky/main armhf libc6-dev armhf 2.40-1ubuntu3 [1370 kB] 387s Get:12 http://ftpmaster.internal/ubuntu plucky/main armhf libisl23 armhf 0.27-1 [546 kB] 387s Get:13 http://ftpmaster.internal/ubuntu plucky/main armhf libmpc3 armhf 1.3.1-1build2 [47.1 kB] 387s Get:14 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [9219 kB] 387s Get:15 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-14 armhf 14.2.0-8ubuntu1 [1032 B] 387s Get:16 http://ftpmaster.internal/ubuntu plucky/main armhf cpp-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [5464 B] 387s Get:17 http://ftpmaster.internal/ubuntu plucky/main armhf cpp armhf 4:14.1.0-2ubuntu1 [22.4 kB] 387s Get:18 http://ftpmaster.internal/ubuntu plucky/main armhf libcc1-0 armhf 14.2.0-8ubuntu1 [43.3 kB] 387s Get:19 http://ftpmaster.internal/ubuntu plucky/main armhf libgomp1 armhf 14.2.0-8ubuntu1 [125 kB] 387s Get:20 http://ftpmaster.internal/ubuntu plucky/main armhf libasan8 armhf 14.2.0-8ubuntu1 [2901 kB] 387s Get:21 http://ftpmaster.internal/ubuntu plucky/main armhf libubsan1 armhf 14.2.0-8ubuntu1 [1150 kB] 387s Get:22 http://ftpmaster.internal/ubuntu plucky/main armhf libgcc-14-dev armhf 14.2.0-8ubuntu1 [897 kB] 387s Get:23 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [18.0 MB] 387s Get:24 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-14 armhf 14.2.0-8ubuntu1 [498 kB] 387s Get:25 http://ftpmaster.internal/ubuntu plucky/main armhf gcc-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [1222 B] 387s Get:26 http://ftpmaster.internal/ubuntu plucky/main armhf gcc armhf 4:14.1.0-2ubuntu1 [5002 B] 387s Get:27 http://ftpmaster.internal/ubuntu plucky/main armhf libstdc++-14-dev armhf 14.2.0-8ubuntu1 [2569 kB] 387s Get:28 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14-arm-linux-gnueabihf armhf 14.2.0-8ubuntu1 [10.5 MB] 388s Get:29 http://ftpmaster.internal/ubuntu plucky/main armhf g++-14 armhf 14.2.0-8ubuntu1 [19.9 kB] 388s Get:30 http://ftpmaster.internal/ubuntu plucky/main armhf g++-arm-linux-gnueabihf armhf 4:14.1.0-2ubuntu1 [968 B] 388s Get:31 http://ftpmaster.internal/ubuntu plucky/main armhf g++ armhf 4:14.1.0-2ubuntu1 [1084 B] 388s Get:32 http://ftpmaster.internal/ubuntu plucky/main armhf build-essential armhf 12.10ubuntu1 [4928 B] 388s Get:33 http://ftpmaster.internal/ubuntu plucky/main armhf libdebhelper-perl all 13.20ubuntu1 [94.2 kB] 388s Get:34 http://ftpmaster.internal/ubuntu plucky/main armhf libtool all 2.4.7-7build1 [166 kB] 388s Get:35 http://ftpmaster.internal/ubuntu plucky/main armhf dh-autoreconf all 20 [16.1 kB] 388s Get:36 http://ftpmaster.internal/ubuntu plucky/main armhf libarchive-zip-perl all 1.68-1 [90.2 kB] 388s Get:37 http://ftpmaster.internal/ubuntu plucky/main armhf libfile-stripnondeterminism-perl all 1.14.0-1 [20.1 kB] 388s Get:38 http://ftpmaster.internal/ubuntu plucky/main armhf dh-strip-nondeterminism all 1.14.0-1 [5058 B] 388s Get:39 http://ftpmaster.internal/ubuntu plucky/main armhf debugedit armhf 1:5.1-1 [46.5 kB] 388s Get:40 http://ftpmaster.internal/ubuntu plucky/main armhf dwz armhf 0.15-1build6 [116 kB] 388s Get:41 http://ftpmaster.internal/ubuntu plucky/main armhf gettext armhf 0.22.5-2 [995 kB] 388s Get:42 http://ftpmaster.internal/ubuntu plucky/main armhf intltool-debian all 0.35.0+20060710.6 [23.2 kB] 388s Get:43 http://ftpmaster.internal/ubuntu plucky/main armhf po-debconf all 1.0.21+nmu1 [233 kB] 388s Get:44 http://ftpmaster.internal/ubuntu plucky/main armhf debhelper all 13.20ubuntu1 [893 kB] 388s Get:45 http://ftpmaster.internal/ubuntu plucky/universe armhf dh-python all 6.20241024 [112 kB] 388s Get:46 http://ftpmaster.internal/ubuntu plucky/main armhf libxpm4 armhf 1:3.5.17-1build2 [30.1 kB] 388s Get:47 http://ftpmaster.internal/ubuntu plucky/universe armhf iconx armhf 9.5.24a-2 [153 kB] 388s Get:48 http://ftpmaster.internal/ubuntu plucky/main armhf libexpat1-dev armhf 2.6.2-2 [121 kB] 388s Get:49 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-jquery all 3.6.1+dfsg+~3.5.14-1 [328 kB] 388s Get:50 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-underscore all 1.13.4~dfsg+~1.11.4-3 [118 kB] 388s Get:51 http://ftpmaster.internal/ubuntu plucky/main armhf libjs-sphinxdoc all 7.4.7-4 [158 kB] 388s Get:52 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12t64 armhf 3.12.7-3 [2075 kB] 388s Get:53 http://ftpmaster.internal/ubuntu plucky/main armhf zlib1g-dev armhf 1:1.3.dfsg+really1.3.1-1ubuntu1 [880 kB] 388s Get:54 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3.12-dev armhf 3.12.7-3 [4344 kB] 388s Get:55 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3-dev armhf 3.12.6-0ubuntu1 [10.2 kB] 388s Get:56 http://ftpmaster.internal/ubuntu plucky/main armhf libpython3-all-dev armhf 3.12.6-0ubuntu1 [914 B] 388s Get:57 http://ftpmaster.internal/ubuntu plucky/universe armhf pybuild-plugin-autopkgtest all 6.20241024 [1746 B] 388s Get:58 http://ftpmaster.internal/ubuntu plucky/main armhf python3-all armhf 3.12.6-0ubuntu1 [886 B] 388s Get:59 http://ftpmaster.internal/ubuntu plucky/main armhf python3.12-dev armhf 3.12.7-3 [505 kB] 388s Get:60 http://ftpmaster.internal/ubuntu plucky/main armhf python3-dev armhf 3.12.6-0ubuntu1 [26.7 kB] 388s Get:61 http://ftpmaster.internal/ubuntu plucky/main armhf python3-all-dev armhf 3.12.6-0ubuntu1 [908 B] 388s Get:62 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-iniconfig all 1.1.1-2 [6024 B] 388s Get:63 http://ftpmaster.internal/ubuntu plucky/main armhf python3-packaging all 24.1-1 [41.4 kB] 388s Get:64 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pluggy all 1.5.0-1 [21.0 kB] 388s Get:65 http://ftpmaster.internal/ubuntu plucky/universe armhf python3-pytest all 8.3.3-1 [251 kB] 388s Get:66 http://ftpmaster.internal/ubuntu plucky/universe armhf tex-common all 6.18 [32.8 kB] 388s Get:67 http://ftpmaster.internal/ubuntu plucky/universe armhf noweb armhf 2.13-1 [646 kB] 389s Fetched 64.1 MB in 2s (26.0 MB/s) 389s Selecting previously unselected package m4. 389s (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 ... 60530 files and directories currently installed.) 389s Preparing to unpack .../00-m4_1.4.19-4build1_armhf.deb ... 389s Unpacking m4 (1.4.19-4build1) ... 389s Selecting previously unselected package autoconf. 389s Preparing to unpack .../01-autoconf_2.72-3_all.deb ... 389s Unpacking autoconf (2.72-3) ... 389s Selecting previously unselected package autotools-dev. 389s Preparing to unpack .../02-autotools-dev_20220109.1_all.deb ... 389s Unpacking autotools-dev (20220109.1) ... 389s Selecting previously unselected package automake. 389s Preparing to unpack .../03-automake_1%3a1.16.5-1.3ubuntu1_all.deb ... 389s Unpacking automake (1:1.16.5-1.3ubuntu1) ... 389s Selecting previously unselected package autopoint. 389s Preparing to unpack .../04-autopoint_0.22.5-2_all.deb ... 389s Unpacking autopoint (0.22.5-2) ... 389s Selecting previously unselected package libc-dev-bin. 389s Preparing to unpack .../05-libc-dev-bin_2.40-1ubuntu3_armhf.deb ... 389s Unpacking libc-dev-bin (2.40-1ubuntu3) ... 389s Selecting previously unselected package linux-libc-dev:armhf. 389s Preparing to unpack .../06-linux-libc-dev_6.11.0-8.8_armhf.deb ... 389s Unpacking linux-libc-dev:armhf (6.11.0-8.8) ... 389s Selecting previously unselected package libcrypt-dev:armhf. 389s Preparing to unpack .../07-libcrypt-dev_1%3a4.4.36-4build1_armhf.deb ... 389s Unpacking libcrypt-dev:armhf (1:4.4.36-4build1) ... 389s Selecting previously unselected package rpcsvc-proto. 389s Preparing to unpack .../08-rpcsvc-proto_1.4.2-0ubuntu7_armhf.deb ... 389s Unpacking rpcsvc-proto (1.4.2-0ubuntu7) ... 389s Selecting previously unselected package libc6-dev:armhf. 389s Preparing to unpack .../09-libc6-dev_2.40-1ubuntu3_armhf.deb ... 389s Unpacking libc6-dev:armhf (2.40-1ubuntu3) ... 389s Selecting previously unselected package libisl23:armhf. 389s Preparing to unpack .../10-libisl23_0.27-1_armhf.deb ... 389s Unpacking libisl23:armhf (0.27-1) ... 389s Selecting previously unselected package libmpc3:armhf. 389s Preparing to unpack .../11-libmpc3_1.3.1-1build2_armhf.deb ... 389s Unpacking libmpc3:armhf (1.3.1-1build2) ... 389s Selecting previously unselected package cpp-14-arm-linux-gnueabihf. 389s Preparing to unpack .../12-cpp-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 389s Unpacking cpp-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package cpp-14. 390s Preparing to unpack .../13-cpp-14_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking cpp-14 (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package cpp-arm-linux-gnueabihf. 390s Preparing to unpack .../14-cpp-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 390s Unpacking cpp-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 390s Selecting previously unselected package cpp. 390s Preparing to unpack .../15-cpp_4%3a14.1.0-2ubuntu1_armhf.deb ... 390s Unpacking cpp (4:14.1.0-2ubuntu1) ... 390s Selecting previously unselected package libcc1-0:armhf. 390s Preparing to unpack .../16-libcc1-0_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking libcc1-0:armhf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package libgomp1:armhf. 390s Preparing to unpack .../17-libgomp1_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking libgomp1:armhf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package libasan8:armhf. 390s Preparing to unpack .../18-libasan8_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking libasan8:armhf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package libubsan1:armhf. 390s Preparing to unpack .../19-libubsan1_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking libubsan1:armhf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package libgcc-14-dev:armhf. 390s Preparing to unpack .../20-libgcc-14-dev_14.2.0-8ubuntu1_armhf.deb ... 390s Unpacking libgcc-14-dev:armhf (14.2.0-8ubuntu1) ... 390s Selecting previously unselected package gcc-14-arm-linux-gnueabihf. 391s Preparing to unpack .../21-gcc-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 391s Unpacking gcc-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 391s Selecting previously unselected package gcc-14. 391s Preparing to unpack .../22-gcc-14_14.2.0-8ubuntu1_armhf.deb ... 391s Unpacking gcc-14 (14.2.0-8ubuntu1) ... 391s Selecting previously unselected package gcc-arm-linux-gnueabihf. 391s Preparing to unpack .../23-gcc-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 391s Unpacking gcc-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 391s Selecting previously unselected package gcc. 391s Preparing to unpack .../24-gcc_4%3a14.1.0-2ubuntu1_armhf.deb ... 391s Unpacking gcc (4:14.1.0-2ubuntu1) ... 391s Selecting previously unselected package libstdc++-14-dev:armhf. 391s Preparing to unpack .../25-libstdc++-14-dev_14.2.0-8ubuntu1_armhf.deb ... 391s Unpacking libstdc++-14-dev:armhf (14.2.0-8ubuntu1) ... 391s Selecting previously unselected package g++-14-arm-linux-gnueabihf. 391s Preparing to unpack .../26-g++-14-arm-linux-gnueabihf_14.2.0-8ubuntu1_armhf.deb ... 391s Unpacking g++-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 391s Selecting previously unselected package g++-14. 391s Preparing to unpack .../27-g++-14_14.2.0-8ubuntu1_armhf.deb ... 391s Unpacking g++-14 (14.2.0-8ubuntu1) ... 391s Selecting previously unselected package g++-arm-linux-gnueabihf. 391s Preparing to unpack .../28-g++-arm-linux-gnueabihf_4%3a14.1.0-2ubuntu1_armhf.deb ... 391s Unpacking g++-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 391s Selecting previously unselected package g++. 391s Preparing to unpack .../29-g++_4%3a14.1.0-2ubuntu1_armhf.deb ... 391s Unpacking g++ (4:14.1.0-2ubuntu1) ... 391s Selecting previously unselected package build-essential. 391s Preparing to unpack .../30-build-essential_12.10ubuntu1_armhf.deb ... 391s Unpacking build-essential (12.10ubuntu1) ... 391s Selecting previously unselected package libdebhelper-perl. 391s Preparing to unpack .../31-libdebhelper-perl_13.20ubuntu1_all.deb ... 391s Unpacking libdebhelper-perl (13.20ubuntu1) ... 391s Selecting previously unselected package libtool. 391s Preparing to unpack .../32-libtool_2.4.7-7build1_all.deb ... 391s Unpacking libtool (2.4.7-7build1) ... 391s Selecting previously unselected package dh-autoreconf. 391s Preparing to unpack .../33-dh-autoreconf_20_all.deb ... 391s Unpacking dh-autoreconf (20) ... 391s Selecting previously unselected package libarchive-zip-perl. 391s Preparing to unpack .../34-libarchive-zip-perl_1.68-1_all.deb ... 391s Unpacking libarchive-zip-perl (1.68-1) ... 391s Selecting previously unselected package libfile-stripnondeterminism-perl. 391s Preparing to unpack .../35-libfile-stripnondeterminism-perl_1.14.0-1_all.deb ... 391s Unpacking libfile-stripnondeterminism-perl (1.14.0-1) ... 391s Selecting previously unselected package dh-strip-nondeterminism. 391s Preparing to unpack .../36-dh-strip-nondeterminism_1.14.0-1_all.deb ... 391s Unpacking dh-strip-nondeterminism (1.14.0-1) ... 391s Selecting previously unselected package debugedit. 391s Preparing to unpack .../37-debugedit_1%3a5.1-1_armhf.deb ... 391s Unpacking debugedit (1:5.1-1) ... 391s Selecting previously unselected package dwz. 391s Preparing to unpack .../38-dwz_0.15-1build6_armhf.deb ... 391s Unpacking dwz (0.15-1build6) ... 391s Selecting previously unselected package gettext. 391s Preparing to unpack .../39-gettext_0.22.5-2_armhf.deb ... 391s Unpacking gettext (0.22.5-2) ... 391s Selecting previously unselected package intltool-debian. 391s Preparing to unpack .../40-intltool-debian_0.35.0+20060710.6_all.deb ... 391s Unpacking intltool-debian (0.35.0+20060710.6) ... 391s Selecting previously unselected package po-debconf. 391s Preparing to unpack .../41-po-debconf_1.0.21+nmu1_all.deb ... 391s Unpacking po-debconf (1.0.21+nmu1) ... 391s Selecting previously unselected package debhelper. 392s Preparing to unpack .../42-debhelper_13.20ubuntu1_all.deb ... 392s Unpacking debhelper (13.20ubuntu1) ... 392s Selecting previously unselected package dh-python. 392s Preparing to unpack .../43-dh-python_6.20241024_all.deb ... 392s Unpacking dh-python (6.20241024) ... 392s Selecting previously unselected package libxpm4:armhf. 392s Preparing to unpack .../44-libxpm4_1%3a3.5.17-1build2_armhf.deb ... 392s Unpacking libxpm4:armhf (1:3.5.17-1build2) ... 392s Selecting previously unselected package iconx. 392s Preparing to unpack .../45-iconx_9.5.24a-2_armhf.deb ... 392s Unpacking iconx (9.5.24a-2) ... 392s Selecting previously unselected package libexpat1-dev:armhf. 392s Preparing to unpack .../46-libexpat1-dev_2.6.2-2_armhf.deb ... 392s Unpacking libexpat1-dev:armhf (2.6.2-2) ... 392s Selecting previously unselected package libjs-jquery. 392s Preparing to unpack .../47-libjs-jquery_3.6.1+dfsg+~3.5.14-1_all.deb ... 392s Unpacking libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 392s Selecting previously unselected package libjs-underscore. 392s Preparing to unpack .../48-libjs-underscore_1.13.4~dfsg+~1.11.4-3_all.deb ... 392s Unpacking libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 392s Selecting previously unselected package libjs-sphinxdoc. 392s Preparing to unpack .../49-libjs-sphinxdoc_7.4.7-4_all.deb ... 392s Unpacking libjs-sphinxdoc (7.4.7-4) ... 392s Selecting previously unselected package libpython3.12t64:armhf. 392s Preparing to unpack .../50-libpython3.12t64_3.12.7-3_armhf.deb ... 392s Unpacking libpython3.12t64:armhf (3.12.7-3) ... 392s Selecting previously unselected package zlib1g-dev:armhf. 392s Preparing to unpack .../51-zlib1g-dev_1%3a1.3.dfsg+really1.3.1-1ubuntu1_armhf.deb ... 392s Unpacking zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 392s Selecting previously unselected package libpython3.12-dev:armhf. 392s Preparing to unpack .../52-libpython3.12-dev_3.12.7-3_armhf.deb ... 392s Unpacking libpython3.12-dev:armhf (3.12.7-3) ... 392s Selecting previously unselected package libpython3-dev:armhf. 392s Preparing to unpack .../53-libpython3-dev_3.12.6-0ubuntu1_armhf.deb ... 392s Unpacking libpython3-dev:armhf (3.12.6-0ubuntu1) ... 392s Selecting previously unselected package libpython3-all-dev:armhf. 392s Preparing to unpack .../54-libpython3-all-dev_3.12.6-0ubuntu1_armhf.deb ... 392s Unpacking libpython3-all-dev:armhf (3.12.6-0ubuntu1) ... 392s Selecting previously unselected package pybuild-plugin-autopkgtest. 392s Preparing to unpack .../55-pybuild-plugin-autopkgtest_6.20241024_all.deb ... 392s Unpacking pybuild-plugin-autopkgtest (6.20241024) ... 392s Selecting previously unselected package python3-all. 392s Preparing to unpack .../56-python3-all_3.12.6-0ubuntu1_armhf.deb ... 392s Unpacking python3-all (3.12.6-0ubuntu1) ... 392s Selecting previously unselected package python3.12-dev. 392s Preparing to unpack .../57-python3.12-dev_3.12.7-3_armhf.deb ... 392s Unpacking python3.12-dev (3.12.7-3) ... 392s Selecting previously unselected package python3-dev. 392s Preparing to unpack .../58-python3-dev_3.12.6-0ubuntu1_armhf.deb ... 392s Unpacking python3-dev (3.12.6-0ubuntu1) ... 392s Selecting previously unselected package python3-all-dev. 392s Preparing to unpack .../59-python3-all-dev_3.12.6-0ubuntu1_armhf.deb ... 392s Unpacking python3-all-dev (3.12.6-0ubuntu1) ... 392s Selecting previously unselected package python3-iniconfig. 393s Preparing to unpack .../60-python3-iniconfig_1.1.1-2_all.deb ... 393s Unpacking python3-iniconfig (1.1.1-2) ... 393s Selecting previously unselected package python3-packaging. 393s Preparing to unpack .../61-python3-packaging_24.1-1_all.deb ... 393s Unpacking python3-packaging (24.1-1) ... 393s Selecting previously unselected package python3-pluggy. 393s Preparing to unpack .../62-python3-pluggy_1.5.0-1_all.deb ... 393s Unpacking python3-pluggy (1.5.0-1) ... 393s Selecting previously unselected package python3-pytest. 393s Preparing to unpack .../63-python3-pytest_8.3.3-1_all.deb ... 393s Unpacking python3-pytest (8.3.3-1) ... 393s Selecting previously unselected package tex-common. 393s Preparing to unpack .../64-tex-common_6.18_all.deb ... 393s Unpacking tex-common (6.18) ... 393s Selecting previously unselected package noweb. 393s Preparing to unpack .../65-noweb_2.13-1_armhf.deb ... 393s Unpacking noweb (2.13-1) ... 393s Selecting previously unselected package autopkgtest-satdep. 393s Preparing to unpack .../66-2-autopkgtest-satdep.deb ... 393s Unpacking autopkgtest-satdep (0) ... 393s Setting up dh-python (6.20241024) ... 393s Setting up python3-iniconfig (1.1.1-2) ... 393s Setting up libxpm4:armhf (1:3.5.17-1build2) ... 393s Setting up libarchive-zip-perl (1.68-1) ... 393s Setting up libdebhelper-perl (13.20ubuntu1) ... 393s Setting up linux-libc-dev:armhf (6.11.0-8.8) ... 393s Setting up m4 (1.4.19-4build1) ... 393s Setting up python3-all (3.12.6-0ubuntu1) ... 393s Setting up libgomp1:armhf (14.2.0-8ubuntu1) ... 393s Setting up libpython3.12t64:armhf (3.12.7-3) ... 393s Setting up tex-common (6.18) ... 393s update-language: texlive-base not installed and configured, doing nothing! 393s Setting up autotools-dev (20220109.1) ... 393s Setting up python3-packaging (24.1-1) ... 393s Setting up rpcsvc-proto (1.4.2-0ubuntu7) ... 393s Setting up libmpc3:armhf (1.3.1-1build2) ... 393s Setting up autopoint (0.22.5-2) ... 393s Setting up autoconf (2.72-3) ... 393s Setting up python3-pluggy (1.5.0-1) ... 394s Setting up libubsan1:armhf (14.2.0-8ubuntu1) ... 394s Setting up dwz (0.15-1build6) ... 394s Setting up libcrypt-dev:armhf (1:4.4.36-4build1) ... 394s Setting up libasan8:armhf (14.2.0-8ubuntu1) ... 394s Setting up debugedit (1:5.1-1) ... 394s Setting up iconx (9.5.24a-2) ... 394s Setting up libjs-jquery (3.6.1+dfsg+~3.5.14-1) ... 394s Setting up libgcc-14-dev:armhf (14.2.0-8ubuntu1) ... 394s Setting up libisl23:armhf (0.27-1) ... 394s Setting up libc-dev-bin (2.40-1ubuntu3) ... 394s Setting up noweb (2.13-1) ... 394s Setting up libcc1-0:armhf (14.2.0-8ubuntu1) ... 394s Setting up cpp-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 394s Setting up libjs-underscore (1.13.4~dfsg+~1.11.4-3) ... 394s Setting up automake (1:1.16.5-1.3ubuntu1) ... 394s update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode 394s Setting up libfile-stripnondeterminism-perl (1.14.0-1) ... 394s Setting up gettext (0.22.5-2) ... 394s Setting up python3-pytest (8.3.3-1) ... 394s Setting up gcc-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 394s Setting up intltool-debian (0.35.0+20060710.6) ... 394s Setting up libjs-sphinxdoc (7.4.7-4) ... 394s Setting up cpp-14 (14.2.0-8ubuntu1) ... 394s Setting up dh-strip-nondeterminism (1.14.0-1) ... 394s Setting up libc6-dev:armhf (2.40-1ubuntu3) ... 394s Setting up libstdc++-14-dev:armhf (14.2.0-8ubuntu1) ... 394s Setting up cpp-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 394s Setting up gcc-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 394s Setting up g++-14-arm-linux-gnueabihf (14.2.0-8ubuntu1) ... 394s Setting up po-debconf (1.0.21+nmu1) ... 394s Setting up gcc-14 (14.2.0-8ubuntu1) ... 394s Setting up libexpat1-dev:armhf (2.6.2-2) ... 394s Setting up zlib1g-dev:armhf (1:1.3.dfsg+really1.3.1-1ubuntu1) ... 394s Setting up cpp (4:14.1.0-2ubuntu1) ... 394s Setting up g++-14 (14.2.0-8ubuntu1) ... 394s Setting up g++-arm-linux-gnueabihf (4:14.1.0-2ubuntu1) ... 394s Setting up libtool (2.4.7-7build1) ... 394s Setting up libpython3.12-dev:armhf (3.12.7-3) ... 394s Setting up gcc (4:14.1.0-2ubuntu1) ... 394s Setting up dh-autoreconf (20) ... 394s Setting up python3.12-dev (3.12.7-3) ... 394s Setting up g++ (4:14.1.0-2ubuntu1) ... 394s update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode 394s Setting up build-essential (12.10ubuntu1) ... 394s Setting up libpython3-dev:armhf (3.12.6-0ubuntu1) ... 394s Setting up debhelper (13.20ubuntu1) ... 394s Setting up libpython3-all-dev:armhf (3.12.6-0ubuntu1) ... 394s Setting up python3-dev (3.12.6-0ubuntu1) ... 394s Setting up python3-all-dev (3.12.6-0ubuntu1) ... 394s Setting up pybuild-plugin-autopkgtest (6.20241024) ... 394s Setting up autopkgtest-satdep (0) ... 394s Processing triggers for man-db (2.12.1-3) ... 396s Processing triggers for install-info (7.1.1-1) ... 396s Processing triggers for libc-bin (2.40-1ubuntu3) ... 408s (Reading database ... 65109 files and directories currently installed.) 408s Removing autopkgtest-satdep (0) ... 414s autopkgtest [19:10:17]: test pybuild-autopkgtest: pybuild-autopkgtest 414s autopkgtest [19:10:17]: test pybuild-autopkgtest: [----------------------- 417s pybuild-autopkgtest 417s I: pybuild base:311: cd /tmp/autopkgtest.wa25b8/autopkgtest_tmp/build; python3.12 -m pytest -v TestPyCIFRW.py 417s ============================= test session starts ============================== 417s platform linux -- Python 3.12.7, pytest-8.3.3, pluggy-1.5.0 -- /usr/bin/python3.12 417s cachedir: .pytest_cache 417s rootdir: /tmp/autopkgtest.wa25b8/autopkgtest_tmp/build 417s plugins: typeguard-4.4.1 417s collecting ... collected 182 items 417s 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testAddIndent PASSED [ 0%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testCorrectEnding PASSED [ 1%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testFinalBackslash PASSED [ 1%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testFoldingRemoval PASSED [ 2%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testManyLineEndings PASSED [ 2%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testOptionalBreak PASSED [ 3%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testPlainLineFolding PASSED [ 3%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testPreWrappedFolding PASSED [ 4%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testPrefixAndFold PASSED [ 4%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testRemoveIndent PASSED [ 5%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testReverseIndent PASSED [ 6%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testStarList PASSED [ 6%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testStringiness PASSED [ 7%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrailingBackslash PASSED [ 7%] 417s TestPyCIFRW.py::BasicUtilitiesTestCase::testTrickyFoldingRemoval PASSED [ 8%] 417s TestPyCIFRW.py::BlockRWTestCase::testBadNameSet PASSED [ 8%] 417s TestPyCIFRW.py::BlockRWTestCase::testBadStringSet PASSED [ 9%] 417s TestPyCIFRW.py::BlockRWTestCase::testEmptyString PASSED [ 9%] 417s TestPyCIFRW.py::BlockRWTestCase::testMoreBadStrings PASSED [ 10%] 417s TestPyCIFRW.py::BlockRWTestCase::testStringSet PASSED [ 10%] 417s TestPyCIFRW.py::BlockRWTestCase::testTooLongLoopSet PASSED [ 11%] 417s TestPyCIFRW.py::BlockRWTestCase::testTooLongSet PASSED [ 12%] 417s TestPyCIFRW.py::BlockRWTestCase::testTupleComplexSet PASSED [ 12%] 417s TestPyCIFRW.py::BlockRWTestCase::testTupleNumberSet PASSED [ 13%] 417s TestPyCIFRW.py::BlockChangeTestCase::testAddToLoop PASSED [ 13%] 417s TestPyCIFRW.py::BlockChangeTestCase::testBadAddToLoop PASSED [ 14%] 417s TestPyCIFRW.py::BlockChangeTestCase::testChangeLoop PASSED [ 14%] 417s TestPyCIFRW.py::BlockChangeTestCase::testDataNameCase PASSED [ 15%] 417s TestPyCIFRW.py::BlockChangeTestCase::testFromBlockSet PASSED [ 15%] 417s TestPyCIFRW.py::BlockChangeTestCase::testFullLoopRemove PASSED [ 16%] 417s TestPyCIFRW.py::BlockChangeTestCase::testGetOperation PASSED [ 17%] 417s TestPyCIFRW.py::BlockChangeTestCase::testLoopRemove PASSED [ 17%] 417s TestPyCIFRW.py::BlockChangeTestCase::testSimpleRemove PASSED [ 18%] 417s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleApostropheCase PASSED [ 18%] 417s TestPyCIFRW.py::SyntaxErrorTestCase::testTripleQuoteCase PASSED [ 19%] 417s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopCaseReplaceColumn PASSED [ 19%] 417s TestPyCIFRW.py::LoopBlockTestCase::testAddLoopLCaseReplaceColumn PASSED [ 20%] 417s TestPyCIFRW.py::LoopBlockTestCase::testAddPacket PASSED [ 20%] 417s TestPyCIFRW.py::LoopBlockTestCase::testChangeOrder PASSED [ 21%] 417s TestPyCIFRW.py::LoopBlockTestCase::testCompoundKeyPacket PASSED [ 21%] 417s TestPyCIFRW.py::LoopBlockTestCase::testGetLoopCase PASSED [ 22%] 417s TestPyCIFRW.py::LoopBlockTestCase::testGetOrder PASSED [ 23%] 417s TestPyCIFRW.py::LoopBlockTestCase::testIteration PASSED [ 23%] 417s TestPyCIFRW.py::LoopBlockTestCase::testKeyPacket PASSED [ 24%] 417s TestPyCIFRW.py::LoopBlockTestCase::testLoop PASSED [ 24%] 417s TestPyCIFRW.py::LoopBlockTestCase::testLoopCharCase PASSED [ 25%] 417s TestPyCIFRW.py::LoopBlockTestCase::testLoopOutputOrder PASSED [ 25%] 417s TestPyCIFRW.py::LoopBlockTestCase::testLoopify PASSED [ 26%] 417s TestPyCIFRW.py::LoopBlockTestCase::testLoopifyCif PASSED [ 26%] 417s TestPyCIFRW.py::LoopBlockTestCase::testPacketAttr PASSED [ 27%] 417s TestPyCIFRW.py::LoopBlockTestCase::testPacketContents PASSED [ 28%] 418s TestPyCIFRW.py::LoopBlockTestCase::testPacketMerge PASSED [ 28%] 418s TestPyCIFRW.py::LoopBlockTestCase::testRemovePacket PASSED [ 29%] 418s TestPyCIFRW.py::LoopBlockTestCase::testReplaceOrder PASSED [ 29%] 418s TestPyCIFRW.py::BlockNameTestCase::testBlockName PASSED [ 30%] 418s TestPyCIFRW.py::BlockNameTestCase::testBlockOverwrite PASSED [ 30%] 418s TestPyCIFRW.py::BlockNameTestCase::testEmptyBlock PASSED [ 31%] 418s TestPyCIFRW.py::FileWriteTestCase::testApostropheInOut PASSED [ 31%] 418s TestPyCIFRW.py::FileWriteTestCase::testBadBeginning PASSED [ 32%] 418s TestPyCIFRW.py::FileWriteTestCase::testCopySaveFrame PASSED [ 32%] 418s TestPyCIFRW.py::FileWriteTestCase::testDupName PASSED [ 33%] 418s TestPyCIFRW.py::FileWriteTestCase::testEmptyDict PASSED [ 34%] 418s TestPyCIFRW.py::FileWriteTestCase::testEmptyStringInOut PASSED [ 34%] 418s TestPyCIFRW.py::FileWriteTestCase::testFirstBlock PASSED [ 35%] 418s TestPyCIFRW.py::FileWriteTestCase::testGetLoopData PASSED [ 35%] 418s TestPyCIFRW.py::FileWriteTestCase::testItemChange PASSED [ 36%] 418s TestPyCIFRW.py::FileWriteTestCase::testLongStringInOut PASSED [ 36%] 418s TestPyCIFRW.py::FileWriteTestCase::testLoopDataInOut PASSED [ 37%] 418s TestPyCIFRW.py::FileWriteTestCase::testLoopStringInOut PASSED [ 37%] 418s TestPyCIFRW.py::FileWriteTestCase::testNumberInOut PASSED [ 38%] 418s TestPyCIFRW.py::FileWriteTestCase::testPermissiveRead PASSED [ 39%] 418s TestPyCIFRW.py::FileWriteTestCase::testPrefixProtocol PASSED [ 39%] 418s TestPyCIFRW.py::FileWriteTestCase::testSemiWhiteSpace PASSED [ 40%] 418s TestPyCIFRW.py::FileWriteTestCase::testStrayCharacter PASSED [ 40%] 418s TestPyCIFRW.py::FileWriteTestCase::testStringInOut PASSED [ 41%] 418s TestPyCIFRW.py::FileWriteTestCase::testWrongLoop PASSED [ 41%] 418s TestPyCIFRW.py::SimpleWriteTestCase::testLong PASSED [ 42%] 418s TestPyCIFRW.py::SimpleWriteTestCase::testNDString PASSED [ 42%] 418s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyArray PASSED [ 43%] 418s TestPyCIFRW.py::SimpleWriteTestCase::testNumpyLoop PASSED [ 43%] 418s TestPyCIFRW.py::TemplateTestCase::testStringInput PASSED [ 44%] 418s TestPyCIFRW.py::TemplateTestCase::testTemplateInput PASSED [ 45%] 418s TestPyCIFRW.py::TemplateTestCase::testTemplateOutputOrder PASSED [ 45%] 418s TestPyCIFRW.py::GrammarTestCase::testAuto PASSED [ 46%] 418s TestPyCIFRW.py::GrammarTestCase::testCIF2 PASSED [ 46%] 418s TestPyCIFRW.py::GrammarTestCase::testFlexCIF2 PASSED [ 47%] 418s TestPyCIFRW.py::GrammarTestCase::testFlexSTAR2 PASSED [ 47%] 418s TestPyCIFRW.py::GrammarTestCase::testNew PASSED [ 48%] 418s TestPyCIFRW.py::GrammarTestCase::testRoundTrip PASSED [ 48%] 418s TestPyCIFRW.py::GrammarTestCase::testSTAR2 PASSED [ 49%] 418s TestPyCIFRW.py::GrammarTestCase::testold PASSED [ 50%] 418s TestPyCIFRW.py::ParentChildTestCase::testChangeParent PASSED [ 50%] 418s TestPyCIFRW.py::ParentChildTestCase::testGetChildren PASSED [ 51%] 418s TestPyCIFRW.py::ParentChildTestCase::testGetChildrenwithParent PASSED [ 51%] 418s TestPyCIFRW.py::ParentChildTestCase::testGetParent PASSED [ 52%] 418s TestPyCIFRW.py::ParentChildTestCase::testGoodRead PASSED [ 52%] 418s TestPyCIFRW.py::ParentChildTestCase::testRename1 PASSED [ 53%] 418s TestPyCIFRW.py::ParentChildTestCase::testRename2 PASSED [ 53%] 418s TestPyCIFRW.py::ParentChildTestCase::testSetParent PASSED [ 54%] 418s TestPyCIFRW.py::ParentChildTestCase::testUnlock PASSED [ 54%] 418s TestPyCIFRW.py::DDLmTestCase::testRoundTrip PASSED [ 55%] 418s TestPyCIFRW.py::DDLmTestCase::testTables PASSED [ 56%] 418s TestPyCIFRW.py::DDLmTestCase::testTables2 PASSED [ 56%] 418s TestPyCIFRW.py::DDLmTestCase::testTables3 PASSED [ 57%] 418s TestPyCIFRW.py::DDLmTestCase::testTripleQuote PASSED [ 57%] 418s TestPyCIFRW.py::DDLmTestCase::testUnNest PASSED [ 58%] 418s TestPyCIFRW.py::DDLmTestCase::testgood PASSED [ 58%] 418s TestPyCIFRW.py::DDLmTestCase::testold PASSED [ 59%] 422s TestPyCIFRW.py::DDLmImportCase::testHeavyImport PASSED [ 59%] 428s TestPyCIFRW.py::DDLmImportCase::testLightFullImport PASSED [ 60%] 432s TestPyCIFRW.py::DDLmImportCase::testLightImport PASSED [ 60%] 432s TestPyCIFRW.py::DictTestCase::testAllChildren PASSED [ 61%] 432s TestPyCIFRW.py::DictTestCase::testCategoryRename PASSED [ 62%] 433s TestPyCIFRW.py::DictTestCase::testChangeCategoryCategory PASSED [ 62%] 433s TestPyCIFRW.py::DictTestCase::testChangeItemCategory PASSED [ 63%] 433s TestPyCIFRW.py::DictTestCase::testChangeName PASSED [ 63%] 433s TestPyCIFRW.py::DictTestCase::testDanglerChildren PASSED [ 64%] 433s TestPyCIFRW.py::DictTestCase::testDanglers PASSED [ 64%] 433s TestPyCIFRW.py::DictTestCase::testDeleteCategory PASSED [ 65%] 433s TestPyCIFRW.py::DictTestCase::testDeleteDefinition PASSED [ 65%] 434s TestPyCIFRW.py::DictTestCase::testFunnyLayout PASSED [ 66%] 434s TestPyCIFRW.py::DictTestCase::testNewCategory PASSED [ 67%] 434s TestPyCIFRW.py::DictTestCase::testNewDanglerCat PASSED [ 67%] 434s TestPyCIFRW.py::DictTestCase::testNewDanglerDef PASSED [ 68%] 434s TestPyCIFRW.py::DictTestCase::testNewDefinition PASSED [ 68%] 434s TestPyCIFRW.py::DictTestCase::testSemanticChildren PASSED [ 69%] 434s TestPyCIFRW.py::DictTestCase::testWriteDic PASSED [ 69%] 434s TestPyCIFRW.py::DictTestCase::testdot PASSED [ 70%] 435s TestPyCIFRW.py::DictTestCase::testnum_and_esd PASSED [ 70%] 435s TestPyCIFRW.py::DDLmValueTestCase::testListConversion PASSED [ 71%] 435s TestPyCIFRW.py::DDLmValueTestCase::testMatrixConversion PASSED [ 71%] 435s TestPyCIFRW.py::DDLmValueTestCase::testSimpleListConversion PASSED [ 72%] 435s TestPyCIFRW.py::DDLmValueTestCase::testSingleConversion PASSED [ 73%] 435s TestPyCIFRW.py::DDLmValueTestCase::testTypeInterpretation PASSED [ 73%] 435s TestPyCIFRW.py::DDLmValueTestCase::testValuesReturned PASSED [ 74%] 435s TestPyCIFRW.py::DDL1TestCase::testItemEnum PASSED [ 74%] 436s TestPyCIFRW.py::DDL1TestCase::testItemEsd PASSED [ 75%] 436s TestPyCIFRW.py::DDL1TestCase::testItemLooping PASSED [ 75%] 437s TestPyCIFRW.py::DDL1TestCase::testItemRange PASSED [ 76%] 437s TestPyCIFRW.py::DDL1TestCase::testItemType PASSED [ 76%] 438s TestPyCIFRW.py::DDL1TestCase::testListReference PASSED [ 77%] 438s TestPyCIFRW.py::DDL1TestCase::testParentChild PASSED [ 78%] 439s TestPyCIFRW.py::DDL1TestCase::testReport PASSED [ 78%] 440s TestPyCIFRW.py::DDL1TestCase::testUniqueness PASSED [ 79%] 440s TestPyCIFRW.py::DDL1TestCase::testUnknownItem PASSED [ 79%] 441s TestPyCIFRW.py::DDLmDicTestCase::testMandatory PASSED [ 80%] 441s TestPyCIFRW.py::DDLmDicTestCase::testNotMissingKey PASSED [ 80%] 442s TestPyCIFRW.py::DDLmDicTestCase::testProhibited PASSED [ 81%] 442s TestPyCIFRW.py::DDLmDicTestCase::testUnKeyed PASSED [ 81%] 443s TestPyCIFRW.py::DDLmDicTestCase::testUnlooped PASSED [ 82%] 443s TestPyCIFRW.py::DDLmDicTestCase::testWrongLoop PASSED [ 82%] 444s TestPyCIFRW.py::FakeDicTestCase::testTypeConstruct PASSED [ 83%] 446s TestPyCIFRW.py::DicEvalTestCase::testCalcOldAlias PASSED [ 84%] 450s TestPyCIFRW.py::DicEvalTestCase::testCategoryMethod PASSED [ 84%] 453s TestPyCIFRW.py::DicEvalTestCase::testCellVolume PASSED [ 85%] 455s TestPyCIFRW.py::DicEvalTestCase::testDensity PASSED [ 85%] 458s TestPyCIFRW.py::DicEvalTestCase::testEigenSystem PASSED [ 86%] 460s TestPyCIFRW.py::DicEvalTestCase::testEmptyKey PASSED [ 86%] 464s TestPyCIFRW.py::DicEvalTestCase::testFullCalcAlias PASSED [ 87%] 467s TestPyCIFRW.py::DicEvalTestCase::testNoInCell XFAIL [ 87%] 470s TestPyCIFRW.py::DicEvalTestCase::testReflnF XFAIL [ 88%] 472s TestPyCIFRW.py::DicStructureTestCase::testCatKey PASSED [ 89%] 475s TestPyCIFRW.py::DicStructureTestCase::testCatObj PASSED [ 89%] 478s TestPyCIFRW.py::DicStructureTestCase::testCatObjKey PASSED [ 90%] 480s TestPyCIFRW.py::DicStructureTestCase::testChildPacket PASSED [ 90%] 480s TestPyCIFRW.py::DicStructureTestCase::testChildPacketMultiKey SKIPPED [ 91%] 483s TestPyCIFRW.py::DicStructureTestCase::testEnumDefault PASSED [ 91%] 485s TestPyCIFRW.py::DicStructureTestCase::testEquivKey PASSED [ 92%] 488s TestPyCIFRW.py::DicStructureTestCase::testIntegerFilter PASSED [ 92%] 491s TestPyCIFRW.py::DicStructureTestCase::testMultiPullback PASSED [ 93%] 494s TestPyCIFRW.py::DicStructureTestCase::testNewAlias PASSED [ 93%] 496s TestPyCIFRW.py::DicStructureTestCase::testOldAlias PASSED [ 94%] 499s TestPyCIFRW.py::DicStructureTestCase::testPacketCalcs PASSED [ 95%] 502s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromFilter PASSED [ 95%] 505s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromMultiFilters PASSED [ 96%] 508s TestPyCIFRW.py::DicStructureTestCase::testPopulateFromPullback PASSED [ 96%] 511s TestPyCIFRW.py::DicStructureTestCase::testPopulateNonIDFromFilter PASSED [ 97%] 513s TestPyCIFRW.py::DicStructureTestCase::testPrintOut PASSED [ 97%] 516s TestPyCIFRW.py::DicStructureTestCase::testPullBack PASSED [ 98%] 519s TestPyCIFRW.py::DicStructureTestCase::testRepeatedName PASSED [ 98%] 522s TestPyCIFRW.py::DicStructureTestCase::testTextFilter PASSED [ 99%] 522s TestPyCIFRW.py::BlockOutputOrderTestCase::testOutputOrder PASSED [100%] 522s 522s =============================== warnings summary =============================== 522s TestPyCIFRW.py: 18 warnings 522s :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. 522s 522s TestPyCIFRW.py: 10196 warnings 522s /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. 522s return numpy.matrix(input_arg),True 522s 522s TestPyCIFRW.py: 4975 warnings 522s /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. 522s return matrix(data, dtype=dtype, copy=False) 522s 522s TestPyCIFRW.py: 20 warnings 522s :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. 522s 522s -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html 522s ==== 179 passed, 1 skipped, 2 xfailed, 15209 warnings in 104.91s (0:01:44) ===== 523s autopkgtest [19:12:06]: test pybuild-autopkgtest: -----------------------] 527s autopkgtest [19:12:10]: test pybuild-autopkgtest: - - - - - - - - - - results - - - - - - - - - - 527s pybuild-autopkgtest PASS 531s autopkgtest [19:12:14]: @@@@@@@@@@@@@@@@@@@@ summary 531s command1 PASS 531s pybuild-autopkgtest PASS